1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one

C41H47N5O3 — CID 174030061

About 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one

1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one (PubChem CID 174030061) has the molecular formula C41H47N5O3 and a molecular weight of 657.86 g/mol. Its IUPAC name is 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 174030061
• Molecular Formula: C41H47N5O3
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.37
• IUPAC Name: 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one
• SMILES: CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(C5CN(C(=O)CCc6ccccc6)C5)c4n2CC2CC2)n3C)C1
• InChI: InChI=1S/C41H47N5O3/c1-4-27-12-9-19-44(23-27)41(48)31-20-34-39(36(22-31)49-3)43(2)40(42-34)35-21-30-13-8-14-33(38(30)46(35)24-29-15-16-29)32-25-45(26-32)37(47)18-17-28-10-6-5-7-11-28/h5-8,10-11,13-14,20-22,27,29,32H,4,9,12,15-19,23-26H2,1-3H3/t27-/m1/s1
• InChIKey: XHSIIGNNIKIQAH-HHHXNRCGSA-N
• XLogP: 7.43
• TPSA: 72.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one (CID 174030061) is 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one.

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

The canonical SMILES for 1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one is CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(C5CN(C(=O)CCc6ccccc6)C5)c4n2CC2CC2)n3C)C1.

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

The InChIKey is XHSIIGNNIKIQAH-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H47N5O3/c1-4-27-12-9-19-44(23-27)41(48)31-20-34-39(36(22-31)49-3)43(2)40(42-34)35-21-30-13-8-14-33(38(30)46(35)24-29-15-16-29)32-25-45(26-32)37(47)18-17-28-10-6-5-7-11-28/h5-8,10-11,13-14,20-22,27,29,32H,4,9,12,15-19,23-26H2,1-3H3/t27-/m1/s1.

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

1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 657.86 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 174030061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).