N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C22H31N3O3 — CID 155330232

IUPACN-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCCC(C)NC(=O)C1Cc2c([nH]c3cc(OC)ccc23)C(CC(C)C)N1C=O
InChIInChI=1S/C22H31N3O3/c1-6-14(4)23-22(27)20-11-17-16-8-7-15(28-5)10-18(16)24-21(17)19(9-13(2)3)25(20)12-26/h7-8,10,12-14,19-20,24H,6,9,11H2,1-5H3,(H,23,27)
InChIKeyRXEPXFXJISHJCG-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.56
Rot. Bonds7

About N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 155330232) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID155330232
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCCC(C)NC(=O)C1Cc2c([nH]c3cc(OC)ccc23)C(CC(C)C)N1C=O
InChIInChI=1S/C22H31N3O3/c1-6-14(4)23-22(27)20-11-17-16-8-7-15(28-5)10-18(16)24-21(17)19(9-13(2)3)25(20)12-26/h7-8,10,12-14,19-20,24H,6,9,11H2,1-5H3,(H,23,27)
InChIKeyRXEPXFXJISHJCG-UHFFFAOYSA-N
XLogP3.56
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-methoxy-2-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155330151
methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 164606640
(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155330147
methyl 1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 141431731
(2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 167569895
1-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 141431707
(3S)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673163
N-[(2S)-butan-2-yl]-2-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]acetamide
CID 93076979
6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol
CID 177142016
N-butan-2-yl-1-(2,4-dimethoxybenzoyl)pyrrolidine-2-carboxamide
CID 136576718
7-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
CID 87746150
5-(2-hydroxy-2-methylpropyl)-2-(2-methylpropyl)-14-propan-2-yloxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 172568229

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 155330232) is N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CCC(C)NC(=O)C1Cc2c([nH]c3cc(OC)ccc23)C(CC(C)C)N1C=O.
What is the InChIKey of N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is RXEPXFXJISHJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-6-14(4)23-22(27)20-11-17-16-8-7-15(28-5)10-18(16)24-21(17)19(9-13(2)3)25(20)12-26/h7-8,10,12-14,19-20,24H,6,9,11H2,1-5H3,(H,23,27).
What are the key properties of N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 155330232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).