N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide

C35H43N5O3 — CID 174029967

About N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide

N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide (PubChem CID 174029967) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide
• PubChem CID: 174029967
• Molecular Formula: C35H43N5O3
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.34
• IUPAC Name: N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide
• SMILES: CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(C5CC(NC(C)=O)C5)c4n2CC2CC2)n3C)C1
• InChI: InChI=1S/C35H43N5O3/c1-5-22-8-7-13-39(19-22)35(42)26-16-29-33(31(18-26)43-4)38(3)34(37-29)30-17-24-9-6-10-28(25-14-27(15-25)36-21(2)41)32(24)40(30)20-23-11-12-23/h6,9-10,16-18,22-23,25,27H,5,7-8,11-15,19-20H2,1-4H3,(H,36,41)/t22-,25?,27?/m1/s1
• InChIKey: JCEAPMFLZHNMDP-OMYGIGPSSA-N
• XLogP: 6.26
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide?

The IUPAC name of N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide (CID 174029967) is N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide.

What is the SMILES notation for N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide?

The canonical SMILES for N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide is CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(C5CC(NC(C)=O)C5)c4n2CC2CC2)n3C)C1.

What is the InChIKey of N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide?

The InChIKey is JCEAPMFLZHNMDP-OMYGIGPSSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-5-22-8-7-13-39(19-22)35(42)26-16-29-33(31(18-26)43-4)38(3)34(37-29)30-17-24-9-6-10-28(25-14-27(15-25)36-21(2)41)32(24)40(30)20-23-11-12-23/h6,9-10,16-18,22-23,25,27H,5,7-8,11-15,19-20H2,1-4H3,(H,36,41)/t22-,25?,27?/m1/s1.

What are the key properties of N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide?

N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide has a molecular weight of 581.76 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]cyclobutyl]acetamide is sourced from PubChem (CID 174029967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).