N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine

C45H46Cl2N6 — CID 68761398

About N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine

N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine (PubChem CID 68761398) has the molecular formula C45H46Cl2N6 and a molecular weight of 741.81 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine.

Molecular Properties

• Compound Name: N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine
• PubChem CID: 68761398
• Molecular Formula: C45H46Cl2N6
• Molecular Weight: 741.81 g/mol
• Exact Mass: 740.32
• IUPAC Name: N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine
• SMILES: CN1CCC(Nc2cc(Cl)cc3cc(-c4ccccc4)[nH]c23)CC1.Clc1cc(NC2CCN(Cc3ccccc3)C2)c2[nH]c(-c3ccccc3)cc2c1
• InChI: InChI=1S/C25H24ClN3.C20H22ClN3/c26-21-13-20-14-23(19-9-5-2-6-10-19)28-25(20)24(15-21)27-22-11-12-29(17-22)16-18-7-3-1-4-8-18;1-24-9-7-17(8-10-24)22-19-13-16(21)11-15-12-18(23-20(15)19)14-5-3-2-4-6-14/h1-10,13-15,22,27-28H,11-12,16-17H2;2-6,11-13,17,22-23H,7-10H2,1H3
• InChIKey: RNYWGKAZAOWWKV-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 62.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.81
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine?

The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine (CID 68761398) is N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine.

What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine?

The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine is CN1CCC(Nc2cc(Cl)cc3cc(-c4ccccc4)[nH]c23)CC1.Clc1cc(NC2CCN(Cc3ccccc3)C2)c2[nH]c(-c3ccccc3)cc2c1.

What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine?

The InChIKey is RNYWGKAZAOWWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3.C20H22ClN3/c26-21-13-20-14-23(19-9-5-2-6-10-19)28-25(20)24(15-21)27-22-11-12-29(17-22)16-18-7-3-1-4-8-18;1-24-9-7-17(8-10-24)22-19-13-16(21)11-15-12-18(23-20(15)19)14-5-3-2-4-6-14/h1-10,13-15,22,27-28H,11-12,16-17H2;2-6,11-13,17,22-23H,7-10H2,1H3.

What are the key properties of N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine?

N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine has a molecular weight of 741.81 g/mol, XLogP of 11.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine is sourced from PubChem (CID 68761398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).