(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C27H25N3O3 — CID 92745392

IUPAC(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H25N3O3/c1-17-6-8-18(9-7-17)26-25-21(20-4-2-3-5-22(20)29-25)12-13-30(26)27(31)28-19-10-11-23-24(16-19)33-15-14-32-23/h2-11,16,26,29H,12-15H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyYGKSMQNKLJXLJC-AREMUKBSSA-N
MW439.52 g/mol
LogP5.43
Rot. Bonds2

About (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 92745392) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID92745392
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C27H25N3O3/c1-17-6-8-18(9-7-17)26-25-21(20-4-2-3-5-22(20)29-25)12-13-30(26)27(31)28-19-10-11-23-24(16-19)33-15-14-32-23/h2-11,16,26,29H,12-15H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyYGKSMQNKLJXLJC-AREMUKBSSA-N
XLogP5.43
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759140
(1R)-N-(4-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745382
(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745415
N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920780
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920765
6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530
1-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920759
N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920755
6-methoxy-1-(4-methoxyphenyl)-N-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920946
6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759130

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 92745392) is (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is YGKSMQNKLJXLJC-AREMUKBSSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-6-8-18(9-7-17)26-25-21(20-4-2-3-5-22(20)29-25)12-13-30(26)27(31)28-19-10-11-23-24(16-19)33-15-14-32-23/h2-11,16,26,29H,12-15H2,1H3,(H,28,31)/t26-/m1/s1.
What are the key properties of (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 92745392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).