(3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C31H30N6O3 — CID 170452597

IUPAC(3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@@H](Cc1cccc(C)c1)NC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C31H30N6O3/c1-18-6-5-7-19(12-18)13-26(35-29(38)20-10-11-24-21(14-20)16-33-36-24)31(40)37-17-27-23(15-28(37)30(39)32-2)22-8-3-4-9-25(22)34-27/h3-12,14,16,26,28,34H,13,15,17H2,1-2H3,(H,32,39)(H,33,36)(H,35,38)/t26-,28-/m1/s1
InChIKeyWOUFYINLHLQZCW-IXCJQBJRSA-N
MW534.62 g/mol
LogP3.39
Rot. Bonds6

About (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

(3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 170452597) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
PubChem CID170452597
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC Name(3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@@H](Cc1cccc(C)c1)NC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C31H30N6O3/c1-18-6-5-7-19(12-18)13-26(35-29(38)20-10-11-24-21(14-20)16-33-36-24)31(40)37-17-27-23(15-28(37)30(39)32-2)22-8-3-4-9-25(22)34-27/h3-12,14,16,26,28,34H,13,15,17H2,1-2H3,(H,32,39)(H,33,36)(H,35,38)/t26-,28-/m1/s1
InChIKeyWOUFYINLHLQZCW-IXCJQBJRSA-N
XLogP3.39
TPSA122.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 170452597) is (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@@H](Cc1cccc(C)c1)NC(=O)c1ccc2[nH]ncc2c1.
What is the InChIKey of (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is WOUFYINLHLQZCW-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-18-6-5-7-19(12-18)13-26(35-29(38)20-10-11-24-21(14-20)16-33-36-24)31(40)37-17-27-23(15-28(37)30(39)32-2)22-8-3-4-9-25(22)34-27/h3-12,14,16,26,28,34H,13,15,17H2,1-2H3,(H,32,39)(H,33,36)(H,35,38)/t26-,28-/m1/s1.
What are the key properties of (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?
(3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2R)-2-(1H-indazole-5-carbonylamino)-3-(3-methylphenyl)propanoyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 170452597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).