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

C31H37N5O3 — CID 174030102

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

[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 174030102) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 174030102
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(C5COC5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C31H37N5O3/c1-34-29-25(11-22(13-27(29)38-2)31(37)35-10-4-5-20(14-32)15-35)33-30(34)26-12-21-6-3-7-24(23-17-39-18-23)28(21)36(26)16-19-8-9-19/h3,6-7,11-13,19-20,23H,4-5,8-10,14-18,32H2,1-2H3/t20-/m0/s1
• InChIKey: PMCZWCKULNUNSB-FQEVSTJZSA-N
• XLogP: 4.54
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 174030102) is [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

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

The canonical SMILES for [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(C5COC5)c4n3CC3CC3)n(C)c12.

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

The InChIKey is PMCZWCKULNUNSB-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-34-29-25(11-22(13-27(29)38-2)31(37)35-10-4-5-20(14-32)15-35)33-30(34)26-12-21-6-3-7-24(23-17-39-18-23)28(21)36(26)16-19-8-9-19/h3,6-7,11-13,19-20,23H,4-5,8-10,14-18,32H2,1-2H3/t20-/m0/s1.

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

[(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 527.67 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(aminomethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-(oxetan-3-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 174030102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).