N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide

C31H30ClN5O3 — CID 18709622

IUPACN-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide
SMILESCC(=O)N(Cc1ccccc1Cl)CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C31H30ClN5O3/c1-22(38)37(18-23-6-2-4-8-29(23)32)19-25(16-24-17-34-30-9-5-3-7-28(24)30)35-31(39)20-40-27-12-10-26(11-13-27)36-15-14-33-21-36/h2-15,17,21,25,34H,16,18-20H2,1H3,(H,35,39)
InChIKeyRVPQJRAPQSRRCJ-UHFFFAOYSA-N
MW556.07 g/mol
LogP5.16
Rot. Bonds11

About N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide

N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide (PubChem CID 18709622) has the molecular formula C31H30ClN5O3 and a molecular weight of 556.07 g/mol. Its IUPAC name is N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide
PubChem CID18709622
Molecular FormulaC31H30ClN5O3
Molecular Weight556.07 g/mol
Exact Mass555.20
IUPAC NameN-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide
SMILESCC(=O)N(Cc1ccccc1Cl)CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C31H30ClN5O3/c1-22(38)37(18-23-6-2-4-8-29(23)32)19-25(16-24-17-34-30-9-5-3-7-28(24)30)35-31(39)20-40-27-12-10-26(11-13-27)36-15-14-33-21-36/h2-15,17,21,25,34H,16,18-20H2,1H3,(H,35,39)
InChIKeyRVPQJRAPQSRRCJ-UHFFFAOYSA-N
XLogP5.16
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.07
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 134560325
CID 134560325
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-imidazol-1-yl-phenoxy)-acetamide
CID 10007758
N-[(R)-1-{[Acetyl-(2-chloro-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-imidazol-1-yl-phenoxy)-acetamide
CID 10076383
(E)-N-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
CID 134560314
3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163215997
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216018
3-[3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 163216029
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216030
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propan-2-ylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216039
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-pentylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216047
N-(3-{[5-Chloro-4-(1h-Indol-3-Yl)pyrimidin-2-Yl]amino}-4-Methoxyphenyl)propanamide
CID 78225366
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 2106095

Frequently Asked Questions

What is the IUPAC name of N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?
The IUPAC name of N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide (CID 18709622) is N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide.
What is the SMILES notation for N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?
The canonical SMILES for N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide is CC(=O)N(Cc1ccccc1Cl)CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?
The InChIKey is RVPQJRAPQSRRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O3/c1-22(38)37(18-23-6-2-4-8-29(23)32)19-25(16-24-17-34-30-9-5-3-7-28(24)30)35-31(39)20-40-27-12-10-26(11-13-27)36-15-14-33-21-36/h2-15,17,21,25,34H,16,18-20H2,1H3,(H,35,39).
What are the key properties of N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?
N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide has a molecular weight of 556.07 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide is sourced from PubChem (CID 18709622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).