2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline

C18H20N4 — CID 101232585

IUPAC2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline
SMILESNC[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccccc2N)N1
InChIInChI=1S/C18H20N4/c19-10-11-9-14-12-5-2-4-8-16(12)22-18(14)17(21-11)13-6-1-3-7-15(13)20/h1-8,11,17,21-22H,9-10,19-20H2/t11-,17?/m0/s1
InChIKeyZEGMMNAJKJYDSL-PIJUOJQZSA-N
MW292.39 g/mol
LogP2.31
Rot. Bonds2

About 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline

2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline (PubChem CID 101232585) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline.

Molecular Properties

Compound Name2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline
PubChem CID101232585
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline
SMILESNC[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccccc2N)N1
InChIInChI=1S/C18H20N4/c19-10-11-9-14-12-5-2-4-8-16(12)22-18(14)17(21-11)13-6-1-3-7-15(13)20/h1-8,11,17,21-22H,9-10,19-20H2/t11-,17?/m0/s1
InChIKeyZEGMMNAJKJYDSL-PIJUOJQZSA-N
XLogP2.31
TPSA79.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[(1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanamine
CID 69188935
3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 177284249
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
ethyl (1S,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 170695108
(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3599778
(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864
[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanol
CID 13375506
[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]methanamine
CID 26342575
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
methyl (1S,3R)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11645511

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline?
The IUPAC name of 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline (CID 101232585) is 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline.
What is the SMILES notation for 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline?
The canonical SMILES for 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline is NC[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccccc2N)N1.
What is the InChIKey of 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline?
The InChIKey is ZEGMMNAJKJYDSL-PIJUOJQZSA-N. The full InChI is InChI=1S/C18H20N4/c19-10-11-9-14-12-5-2-4-8-16(12)22-18(14)17(21-11)13-6-1-3-7-15(13)20/h1-8,11,17,21-22H,9-10,19-20H2/t11-,17?/m0/s1.
What are the key properties of 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline?
2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline has a molecular weight of 292.39 g/mol, XLogP of 2.31, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline is sourced from PubChem (CID 101232585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).