N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine

C27H32N4 — CID 167072875

IUPACN-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine
SMILESC=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(NC2CN(CC=C)C2)cc1
InChIInChI=1S/C27H32N4/c1-3-5-16-31-17-14-24-23-8-6-7-9-25(23)29-26(24)27(31)20-10-12-21(13-11-20)28-22-18-30(19-22)15-4-2/h3-4,6-13,22,27-29H,1-2,5,14-19H2/t27-/m1/s1
InChIKeyIFPCIAOWQVBPNT-HHHXNRCGSA-N
MW412.58 g/mol
LogP4.97
Rot. Bonds8

About N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine

N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine (PubChem CID 167072875) has the molecular formula C27H32N4 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine.

Molecular Properties

Compound NameN-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine
PubChem CID167072875
Molecular FormulaC27H32N4
Molecular Weight412.58 g/mol
Exact Mass412.26
IUPAC NameN-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine
SMILESC=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(NC2CN(CC=C)C2)cc1
InChIInChI=1S/C27H32N4/c1-3-5-16-31-17-14-24-23-8-6-7-9-25(23)29-26(24)27(31)20-10-12-21(13-11-20)28-22-18-30(19-22)15-4-2/h3-4,6-13,22,27-29H,1-2,5,14-19H2/t27-/m1/s1
InChIKeyIFPCIAOWQVBPNT-HHHXNRCGSA-N
XLogP4.97
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine
CID 164561517
5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
CID 167072748
5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 167072866
1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561440
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45175209
1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine
CID 134544815
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 138643029
[(1S,3R)-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanesulfinic acid
CID 146442407
(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745415

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine?
The IUPAC name of N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine (CID 167072875) is N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine.
What is the SMILES notation for N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine?
The canonical SMILES for N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine is C=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(NC2CN(CC=C)C2)cc1.
What is the InChIKey of N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine?
The InChIKey is IFPCIAOWQVBPNT-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H32N4/c1-3-5-16-31-17-14-24-23-8-6-7-9-25(23)29-26(24)27(31)20-10-12-21(13-11-20)28-22-18-30(19-22)15-4-2/h3-4,6-13,22,27-29H,1-2,5,14-19H2/t27-/m1/s1.
What are the key properties of N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine?
N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine has a molecular weight of 412.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine is sourced from PubChem (CID 167072875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).