(3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine

C31H39FN4 — CID 164561330

About (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine

(3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (PubChem CID 164561330) has the molecular formula C31H39FN4 and a molecular weight of 486.68 g/mol. Its IUPAC name is (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
• PubChem CID: 164561330
• Molecular Formula: C31H39FN4
• Molecular Weight: 486.68 g/mol
• Exact Mass: 486.32
• IUPAC Name: (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cc2)N1C1CC2CC1C2
• InChI: InChI=1S/C31H39FN4/c1-20-15-27-26-5-2-3-6-28(26)34-30(27)31(36(20)29-18-21-16-23(29)17-21)22-7-9-24(10-8-22)33-25-11-14-35(19-25)13-4-12-32/h2-3,5-10,20-21,23,25,29,31,33-34H,4,11-19H2,1H3/t20-,21?,23?,25+,29?,31-/m1/s1
• InChIKey: RAPZMBLHCXPGFZ-IANBGQRNSA-N
• XLogP: 6.15
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?

The IUPAC name of (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (CID 164561330) is (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.

What is the SMILES notation for (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?

The canonical SMILES for (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cc2)N1C1CC2CC1C2.

What is the InChIKey of (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?

The InChIKey is RAPZMBLHCXPGFZ-IANBGQRNSA-N. The full InChI is InChI=1S/C31H39FN4/c1-20-15-27-26-5-2-3-6-28(26)34-30(27)31(36(20)29-18-21-16-23(29)17-21)22-7-9-24(10-8-22)33-25-11-14-35(19-25)13-4-12-32/h2-3,5-10,20-21,23,25,29,31,33-34H,4,11-19H2,1H3/t20-,21?,23?,25+,29?,31-/m1/s1.

What are the key properties of (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?

(3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine has a molecular weight of 486.68 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is sourced from PubChem (CID 164561330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).