1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone

C38H45N7O3 — CID 174030124

About 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone

1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone (PubChem CID 174030124) has the molecular formula C38H45N7O3 and a molecular weight of 647.82 g/mol. Its IUPAC name is 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone
• PubChem CID: 174030124
• Molecular Formula: C38H45N7O3
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.36
• IUPAC Name: 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone
• SMILES: CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(C5CN(C(C)=O)C5)c4n2CC2CC2)n3Cc2cnn(C)c2)C1
• InChI: InChI=1S/C38H45N7O3/c1-5-25-8-7-13-42(19-25)38(47)29-14-32-36(34(16-29)48-4)45(21-27-17-39-41(3)18-27)37(40-32)33-15-28-9-6-10-31(30-22-43(23-30)24(2)46)35(28)44(33)20-26-11-12-26/h6,9-10,14-18,25-26,30H,5,7-8,11-13,19-23H2,1-4H3/t25-/m1/s1
• InChIKey: YEAFPXWSNKNBMK-RUZDIDTESA-N
• XLogP: 6.07
• TPSA: 90.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone (CID 174030124) is 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone is CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(C5CN(C(C)=O)C5)c4n2CC2CC2)n3Cc2cnn(C)c2)C1.

What is the InChIKey of 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone?

The InChIKey is YEAFPXWSNKNBMK-RUZDIDTESA-N. The full InChI is InChI=1S/C38H45N7O3/c1-5-25-8-7-13-42(19-25)38(47)29-14-32-36(34(16-29)48-4)45(21-27-17-39-41(3)18-27)37(40-32)33-15-28-9-6-10-31(30-22-43(23-30)24(2)46)35(28)44(33)20-26-11-12-26/h6,9-10,14-18,25-26,30H,5,7-8,11-13,19-23H2,1-4H3/t25-/m1/s1.

What are the key properties of 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone?

1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone has a molecular weight of 647.82 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 174030124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).