(3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine

C29H35F3N4 — CID 167072874

About (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine

(3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (PubChem CID 167072874) has the molecular formula C29H35F3N4 and a molecular weight of 496.62 g/mol. Its IUPAC name is (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
• PubChem CID: 167072874
• Molecular Formula: C29H35F3N4
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.28
• IUPAC Name: (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
• SMILES: C=C(CC)N1[C@H](c2c(F)cc(N[C@H]3CCN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
• InChI: InChI=1S/C29H35F3N4/c1-4-18(2)36-19(3)14-23-22-8-5-6-9-26(22)34-28(23)29(36)27-24(31)15-21(16-25(27)32)33-20-10-13-35(17-20)12-7-11-30/h5-6,8-9,15-16,19-20,29,33-34H,2,4,7,10-14,17H2,1,3H3/t19-,20+,29-/m1/s1
• InChIKey: LFJRYQAQRJGUPM-WAPJKPAKSA-N
• XLogP: 6.55
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	6.55
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-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?

The IUPAC name of (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (CID 167072874) is (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.

What is the SMILES notation for (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?

The canonical SMILES for (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is C=C(CC)N1[C@H](c2c(F)cc(N[C@H]3CCN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.

What is the InChIKey of (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?

The InChIKey is LFJRYQAQRJGUPM-WAPJKPAKSA-N. The full InChI is InChI=1S/C29H35F3N4/c1-4-18(2)36-19(3)14-23-22-8-5-6-9-26(22)34-28(23)29(36)27-24(31)15-21(16-25(27)32)33-20-10-13-35(17-20)12-7-11-30/h5-6,8-9,15-16,19-20,29,33-34H,2,4,7,10-14,17H2,1,3H3/t19-,20+,29-/m1/s1.

What are the key properties of (3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?

(3S)-N-[4-[(1R,3R)-2-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine has a molecular weight of 496.62 g/mol, XLogP of 6.55, 8 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-but-1-en-2-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is sourced from PubChem (CID 167072874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).