(2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

C27H31Cl2N3O4 — CID 69320577

IUPAC(2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C27H31Cl2N3O4/c1-16(33)7-5-4-6-8-25(27(35)31-18-9-11-22(28)23(29)13-18)32-26(34)15-20-17(2)30-24-12-10-19(36-3)14-21(20)24/h9-14,25,30H,4-8,15H2,1-3H3,(H,31,35)(H,32,34)/t25-/m0/s1
InChIKeyZGRQBKIXVBCMGB-VWLOTQADSA-N
MW532.47 g/mol
LogP6.00
Rot. Bonds12

About (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

(2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (PubChem CID 69320577) has the molecular formula C27H31Cl2N3O4 and a molecular weight of 532.47 g/mol. Its IUPAC name is (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
PubChem CID69320577
Molecular FormulaC27H31Cl2N3O4
Molecular Weight532.47 g/mol
Exact Mass531.17
IUPAC Name(2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C27H31Cl2N3O4/c1-16(33)7-5-4-6-8-25(27(35)31-18-9-11-22(28)23(29)13-18)32-26(34)15-20-17(2)30-24-12-10-19(36-3)14-21(20)24/h9-14,25,30H,4-8,15H2,1-3H3,(H,31,35)(H,32,34)/t25-/m0/s1
InChIKeyZGRQBKIXVBCMGB-VWLOTQADSA-N
XLogP6.00
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-methylphenyl)-8-oxononanamide
CID 69328395
N-(3,4-dichlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212248
(2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69319537
N-[(2S)-2-hydroxy-2-phenylethyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 140634498
(2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69319270
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(2-naphthalen-2-ylethyl)-8-oxononanamide
CID 69317966
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]nonanamide
CID 69319784
N-[(3S)-1-benzylpiperidin-3-yl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 140634500
(3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
CID 20779523
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide
CID 91580063
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide
CID 69321542
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]acetamide chloride
CID 87331674

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
The IUPAC name of (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (CID 69320577) is (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.
What is the SMILES notation for (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
The canonical SMILES for (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3ccc(Cl)c(Cl)c3)c2c1.
What is the InChIKey of (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
The InChIKey is ZGRQBKIXVBCMGB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31Cl2N3O4/c1-16(33)7-5-4-6-8-25(27(35)31-18-9-11-22(28)23(29)13-18)32-26(34)15-20-17(2)30-24-12-10-19(36-3)14-21(20)24/h9-14,25,30H,4-8,15H2,1-3H3,(H,31,35)(H,32,34)/t25-/m0/s1.
What are the key properties of (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?
(2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide has a molecular weight of 532.47 g/mol, XLogP of 6.00, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dichlorophenyl)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is sourced from PubChem (CID 69320577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).