[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C32H37N5O2 — CID 174030017

About [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 174030017) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 174030017
• Molecular Formula: C32H37N5O2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.29
• IUPAC Name: [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(C5=CCC5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C32H37N5O2/c1-35-30-26(14-24(16-28(30)39-2)32(38)36-13-5-6-21(17-33)18-36)34-31(35)27-15-23-9-4-10-25(22-7-3-8-22)29(23)37(27)19-20-11-12-20/h4,7,9-10,14-16,20-21H,3,5-6,8,11-13,17-19,33H2,1-2H3/t21-/m0/s1
• InChIKey: ALBBMCHUSBEOHP-NRFANRHFSA-N
• XLogP: 5.60
• TPSA: 78.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 174030017) is [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(C5=CCC5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is ALBBMCHUSBEOHP-NRFANRHFSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-35-30-26(14-24(16-28(30)39-2)32(38)36-13-5-6-21(17-33)18-36)34-31(35)27-15-23-9-4-10-25(22-7-3-8-22)29(23)37(27)19-20-11-12-20/h4,7,9-10,14-16,20-21H,3,5-6,8,11-13,17-19,33H2,1-2H3/t21-/m0/s1.

What are the key properties of [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 523.68 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[7-(cyclobuten-1-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 174030017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).