N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide

C37H42FN5O4 — CID 67702150

IUPACN-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CN(C[C@@H](Cc2c[nH]c3ccccc23)N(C(C)=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)C(C)=O)cc(OC)c1
InChIInChI=1S/C37H42FN5O4/c1-24(44)41(22-26-15-31(46-3)19-32(16-26)47-4)23-30(17-28-20-39-36-8-6-5-7-33(28)36)43(25(2)45)42-13-11-27(12-14-42)35-21-40-37-10-9-29(38)18-34(35)37/h5-10,15-16,18-21,27,30,39-40H,11-14,17,22-23H2,1-4H3/t30-/m1/s1
InChIKeyMYWIGLFWQMYJDK-SSEXGKCCSA-N
MW639.77 g/mol
LogP6.41
Rot. Bonds11

About N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide

N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide (PubChem CID 67702150) has the molecular formula C37H42FN5O4 and a molecular weight of 639.77 g/mol. Its IUPAC name is N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
PubChem CID67702150
Molecular FormulaC37H42FN5O4
Molecular Weight639.77 g/mol
Exact Mass639.32
IUPAC NameN-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CN(C[C@@H](Cc2c[nH]c3ccccc23)N(C(C)=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)C(C)=O)cc(OC)c1
InChIInChI=1S/C37H42FN5O4/c1-24(44)41(22-26-15-31(46-3)19-32(16-26)47-4)23-30(17-28-20-39-36-8-6-5-7-33(28)36)43(25(2)45)42-13-11-27(12-14-42)35-21-40-37-10-9-29(38)18-34(35)37/h5-10,15-16,18-21,27,30,39-40H,11-14,17,22-23H2,1-4H3/t30-/m1/s1
InChIKeyMYWIGLFWQMYJDK-SSEXGKCCSA-N
XLogP6.41
TPSA93.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-[acetyl-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 67701708
N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-[5-(4-fluoroanilino)-1H-indol-3-yl]piperidin-1-yl]acetamide
CID 67702260
2-(4-fluorophenyl)-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087543
2-(3,4-dimethoxyphenyl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087404
N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]acetamide
CID 67700783
2-(5-fluoro-1H-indol-3-yl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 67623901
N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 10507700
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 113087415
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 113087417
2-(4-fluorophenyl)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone
CID 84559815
N-[(2R)-1-[acetyl-[(3,4,5-trimethylphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 54532123
(3,4-dimethoxyphenyl)-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087390

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide (CID 67702150) is N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide is COc1cc(CN(C[C@@H](Cc2c[nH]c3ccccc23)N(C(C)=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)C(C)=O)cc(OC)c1.
What is the InChIKey of N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide?
The InChIKey is MYWIGLFWQMYJDK-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H42FN5O4/c1-24(44)41(22-26-15-31(46-3)19-32(16-26)47-4)23-30(17-28-20-39-36-8-6-5-7-33(28)36)43(25(2)45)42-13-11-27(12-14-42)35-21-40-37-10-9-29(38)18-34(35)37/h5-10,15-16,18-21,27,30,39-40H,11-14,17,22-23H2,1-4H3/t30-/m1/s1.
What are the key properties of N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide?
N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide has a molecular weight of 639.77 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[(3,5-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 67702150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).