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

C34H42N6O3 — CID 174029966

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

2-amino-1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone (PubChem CID 174029966) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-amino-1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone
• PubChem CID: 174029966
• Molecular Formula: C34H42N6O3
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.33
• IUPAC Name: 2-amino-1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone
• SMILES: CC[C@@H]1CCCN(C(=O)c2cc(OC)c3c(c2)nc(-c2cc4cccc(C5CN(C(=O)CN)C5)c4n2CC2CC2)n3C)C1
• InChI: InChI=1S/C34H42N6O3/c1-4-21-7-6-12-38(17-21)34(42)24-13-27-32(29(15-24)43-3)37(2)33(36-27)28-14-23-8-5-9-26(25-19-39(20-25)30(41)16-35)31(23)40(28)18-22-10-11-22/h5,8-9,13-15,21-22,25H,4,6-7,10-12,16-20,35H2,1-3H3/t21-/m1/s1
• InChIKey: IZDLMPSFWLCGJC-OAQYLSRUSA-N
• XLogP: 4.76
• TPSA: 98.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone (CID 174029966) is 2-amino-1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone.

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

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

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

The InChIKey is IZDLMPSFWLCGJC-OAQYLSRUSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-4-21-7-6-12-38(17-21)34(42)24-13-27-32(29(15-24)43-3)37(2)33(36-27)28-14-23-8-5-9-26(25-19-39(20-25)30(41)16-35)31(23)40(28)18-22-10-11-22/h5,8-9,13-15,21-22,25H,4,6-7,10-12,16-20,35H2,1-3H3/t21-/m1/s1.

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

2-amino-1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone has a molecular weight of 582.75 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[3-[1-(cyclopropylmethyl)-2-[5-[(3R)-3-ethylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]indol-7-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 174029966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).