[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone

C30H32ClN3O3 — CID 16720399

About [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone

[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone (PubChem CID 16720399) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
• PubChem CID: 16720399
• Molecular Formula: C30H32ClN3O3
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.21
• IUPAC Name: [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
• SMILES: C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCC4CCN(C)CC4)ccc3[nH]2)c2cc(O)c3ccccc3c21
• InChI: InChI=1S/C30H32ClN3O3/c1-18(31)24-16-34(27-15-28(35)22-5-3-4-6-23(22)29(24)27)30(36)26-14-20-13-21(7-8-25(20)32-26)37-17-19-9-11-33(2)12-10-19/h3-8,13-15,18-19,24,32,35H,9-12,16-17H2,1-2H3/t18-,24+/m1/s1
• InChIKey: IGNRSSUEFANAHB-KOSHJBKYSA-N
• XLogP: 6.12
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone?

The IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone (CID 16720399) is [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone.

What is the SMILES notation for [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone?

The canonical SMILES for [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone is C[C@@H](Cl)[C@@H]1CN(C(=O)c2cc3cc(OCC4CCN(C)CC4)ccc3[nH]2)c2cc(O)c3ccccc3c21.

What is the InChIKey of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone?

The InChIKey is IGNRSSUEFANAHB-KOSHJBKYSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c1-18(31)24-16-34(27-15-28(35)22-5-3-4-6-23(22)29(24)27)30(36)26-14-20-13-21(7-8-25(20)32-26)37-17-19-9-11-33(2)12-10-19/h3-8,13-15,18-19,24,32,35H,9-12,16-17H2,1-2H3/t18-,24+/m1/s1.

What are the key properties of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone?

[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone has a molecular weight of 518.06 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone is sourced from PubChem (CID 16720399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).