N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide

C36H49N5O5 — CID 19074687

IUPACN-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCCOc1ccc(CN(C(C)=O)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(C3CCCCC3)CC2)cc1OCC
InChIInChI=1S/C36H49N5O5/c1-4-45-33-16-15-27(21-34(33)46-5-2)24-41(26(3)42)36(44)32(22-28-23-37-31-14-10-9-13-30(28)31)38-35(43)25-39-17-19-40(20-18-39)29-11-7-6-8-12-29/h9-10,13-16,21,23,29,32,37H,4-8,11-12,17-20,22,24-25H2,1-3H3,(H,38,43)
InChIKeyDOXMFVQPAZGKTD-UHFFFAOYSA-N
MW631.82 g/mol
LogP4.52
Rot. Bonds13

About N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide

N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 19074687) has the molecular formula C36H49N5O5 and a molecular weight of 631.82 g/mol. Its IUPAC name is N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
PubChem CID19074687
Molecular FormulaC36H49N5O5
Molecular Weight631.82 g/mol
Exact Mass631.37
IUPAC NameN-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCCOc1ccc(CN(C(C)=O)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(C3CCCCC3)CC2)cc1OCC
InChIInChI=1S/C36H49N5O5/c1-4-45-33-16-15-27(21-34(33)46-5-2)24-41(26(3)42)36(44)32(22-28-23-37-31-14-10-9-13-30(28)31)38-35(43)25-39-17-19-40(20-18-39)29-11-7-6-8-12-29/h9-10,13-16,21,23,29,32,37H,4-8,11-12,17-20,22,24-25H2,1-3H3,(H,38,43)
InChIKeyDOXMFVQPAZGKTD-UHFFFAOYSA-N
XLogP4.52
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.82
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074790
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074601
N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 19074715
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19417974
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide
CID 67623380
N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide
CID 139793125
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
CID 57008394
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
CID 57214245
N-acetyl-3-(1H-indol-3-yl)-2-[[2-(2-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 139793113
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57116362

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide (CID 19074687) is N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide is CCOc1ccc(CN(C(C)=O)C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CN2CCN(C3CCCCC3)CC2)cc1OCC.
What is the InChIKey of N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is DOXMFVQPAZGKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O5/c1-4-45-33-16-15-27(21-34(33)46-5-2)24-41(26(3)42)36(44)32(22-28-23-37-31-14-10-9-13-30(28)31)38-35(43)25-39-17-19-40(20-18-39)29-11-7-6-8-12-29/h9-10,13-16,21,23,29,32,37H,4-8,11-12,17-20,22,24-25H2,1-3H3,(H,38,43).
What are the key properties of N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide?
N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 631.82 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 19074687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).