2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde

C130H154BrCl2F5N19O14P — CID 161386419

About 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde

2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 161386419) has the molecular formula C130H154BrCl2F5N19O14P and a molecular weight of 2483.55 g/mol. Its IUPAC name is 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161386419
• Molecular Formula: C130H154BrCl2F5N19O14P
• Molecular Weight: 2483.55 g/mol
• Exact Mass: 2480.01
• IUPAC Name: 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(Nc3cncnc3)ccc12.CC(=O)c1cn(CC(=O)O)c2cc(Nc3cncnc3)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3cncnc3)ccc12.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.Nc1cncnc1.O=C(CCC1CC1)NCc1cccc(Cl)c1F.O=CC(F)(F)F
• InChI: InChI=1S/C29H45P.C28H26ClFN6O3.C20H22N4O3.C16H18BrNO3.C16H14N4O3.C13H15ClFNO.C4H5N3.C2HF3O.2CH4/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;1-17(37)23-13-35(25-9-19(5-8-22(23)25)34-20-11-31-16-32-12-20)15-27(39)36(21-6-7-21)14-26(38)33-10-18-3-2-4-24(29)28(18)30;1-13(25)17-10-24(11-19(26)27-20(2,3)4)18-7-14(5-6-16(17)18)23-15-8-21-12-22-9-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-7-11(17)5-6-12(13)14;1-10(21)14-7-20(8-16(22)23)15-4-11(2-3-13(14)15)19-12-5-17-9-18-6-12;14-11-3-1-2-10(13(11)15)8-16-12(17)7-6-9-4-5-9;5-4-1-6-3-7-2-4;3-2(4,5)1-6;;/h13-21H,1-12H3;2-5,8-9,11-13,16,21,34H,6-7,10,14-15H2,1H3,(H,33,38);5-10,12,23H,11H2,1-4H3;5-8H,9H2,1-4H3;2-7,9,19H,8H2,1H3,(H,22,23);1-3,9H,4-8H2,(H,16,17);1-3H,5H2;1H;2*1H4
• InChIKey: VSKGSVCFKGWNRE-UHFFFAOYSA-N
• XLogP: 29.40
• TPSA: 438.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2483.55
LogP ≤ 5	29.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde (CID 161386419) is 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde is C.C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(Nc3cncnc3)ccc12.CC(=O)c1cn(CC(=O)O)c2cc(Nc3cncnc3)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)ccc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3cncnc3)ccc12.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.Nc1cncnc1.O=C(CCC1CC1)NCc1cccc(Cl)c1F.O=CC(F)(F)F.

What is the InChIKey of 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is VSKGSVCFKGWNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45P.C28H26ClFN6O3.C20H22N4O3.C16H18BrNO3.C16H14N4O3.C13H15ClFNO.C4H5N3.C2HF3O.2CH4/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;1-17(37)23-13-35(25-9-19(5-8-22(23)25)34-20-11-31-16-32-12-20)15-27(39)36(21-6-7-21)14-26(38)33-10-18-3-2-4-24(29)28(18)30;1-13(25)17-10-24(11-19(26)27-20(2,3)4)18-7-14(5-6-16(17)18)23-15-8-21-12-22-9-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-7-11(17)5-6-12(13)14;1-10(21)14-7-20(8-16(22)23)15-4-11(2-3-13(14)15)19-12-5-17-9-18-6-12;14-11-3-1-2-10(13(11)15)8-16-12(17)7-6-9-4-5-9;5-4-1-6-3-7-2-4;3-2(4,5)1-6;;/h13-21H,1-12H3;2-5,8-9,11-13,16,21,34H,6-7,10,14-15H2,1H3,(H,33,38);5-10,12,23H,11H2,1-4H3;5-8H,9H2,1-4H3;2-7,9,19H,8H2,1H3,(H,22,23);1-3,9H,4-8H2,(H,16,17);1-3H,5H2;1H;2*1H4.

What are the key properties of 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde?

2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 2483.55 g/mol, XLogP of 29.40, 33 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;tert-butyl 2-(3-acetyl-6-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide;ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161386419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).