N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C27H37BrN4O3 — CID 155131998

IUPACN-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(Br)ccc21)C1CCCCC1
InChIInChI=1S/C27H37BrN4O3/c1-17(29-3)26(34)30-25(19-8-5-4-6-9-19)27(35)32-13-7-10-21(32)15-31-16-23(18(2)33)22-14-20(28)11-12-24(22)31/h11-12,14,16-17,19,21,25,29H,4-10,13,15H2,1-3H3,(H,30,34)
InChIKeyBXSYGVWGQQSHEA-UHFFFAOYSA-N
MW545.52 g/mol
LogP4.27
Rot. Bonds8

About N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 155131998) has the molecular formula C27H37BrN4O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID155131998
Molecular FormulaC27H37BrN4O3
Molecular Weight545.52 g/mol
Exact Mass544.20
IUPAC NameN-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(Br)ccc21)C1CCCCC1
InChIInChI=1S/C27H37BrN4O3/c1-17(29-3)26(34)30-25(19-8-5-4-6-9-19)27(35)32-13-7-10-21(32)15-31-16-23(18(2)33)22-14-20(28)11-12-24(22)31/h11-12,14,16-17,19,21,25,29H,4-10,13,15H2,1-3H3,(H,30,34)
InChIKeyBXSYGVWGQQSHEA-UHFFFAOYSA-N
XLogP4.27
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 155131998) is N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2cc(Br)ccc21)C1CCCCC1.
What is the InChIKey of N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is BXSYGVWGQQSHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN4O3/c1-17(29-3)26(34)30-25(19-8-5-4-6-9-19)27(35)32-13-7-10-21(32)15-31-16-23(18(2)33)22-14-20(28)11-12-24(22)31/h11-12,14,16-17,19,21,25,29H,4-10,13,15H2,1-3H3,(H,30,34).
What are the key properties of N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 545.52 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-acetyl-5-bromoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 155131998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).