(4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

C36H47N5O3 — CID 158068429

IUPAC(4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCC(C)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1.CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(C)C)CC4)CC1
InChIInChI=1S/C21H29N3O.C15H18N2O2/c1-14(2)24-11-8-20-18(13-24)17-12-16(4-5-19(17)22-20)21(25)23-9-6-15(3)7-10-23;1-9(2)17-6-5-14-12(8-17)11-7-10(15(18)19)3-4-13(11)16-14/h4-5,12,14-15,22H,6-11,13H2,1-3H3;3-4,7,9,16H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyFLNDBGNHCIQMSQ-UHFFFAOYSA-N
MW597.80 g/mol
LogP6.44
Rot. Bonds4

About (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

(4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 158068429) has the molecular formula C36H47N5O3 and a molecular weight of 597.80 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
PubChem CID158068429
Molecular FormulaC36H47N5O3
Molecular Weight597.80 g/mol
Exact Mass597.37
IUPAC Name(4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCC(C)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1.CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(C)C)CC4)CC1
InChIInChI=1S/C21H29N3O.C15H18N2O2/c1-14(2)24-11-8-20-18(13-24)17-12-16(4-5-19(17)22-20)21(25)23-9-6-15(3)7-10-23;1-9(2)17-6-5-14-12(8-17)11-7-10(15(18)19)3-4-13(11)16-14/h4-5,12,14-15,22H,6-11,13H2,1-3H3;3-4,7,9,16H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyFLNDBGNHCIQMSQ-UHFFFAOYSA-N
XLogP6.44
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
Nintedanib Impurity N2
CID 137301774
1'-[(6-Methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid
CID 76310612
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one
CID 155552793
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one
CID 155563516
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-5-carboxylic acid
CID 6480907
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
(S)-4'-((5-((1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53362000
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53362018
(S)-4'-((5-((1-(3-isopropylphenyl)pentyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53389234

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (CID 158068429) is (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is CC(C)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1.CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(C)C)CC4)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is FLNDBGNHCIQMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.C15H18N2O2/c1-14(2)24-11-8-20-18(13-24)17-12-16(4-5-19(17)22-20)21(25)23-9-6-15(3)7-10-23;1-9(2)17-6-5-14-12(8-17)11-7-10(15(18)19)3-4-13(11)16-14/h4-5,12,14-15,22H,6-11,13H2,1-3H3;3-4,7,9,16H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
(4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 597.80 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-(2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)methanone;2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 158068429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).