6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide

C27H33N3O3 — CID 166835574

IUPAC6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
SMILESCCCCOc1ccc2c(c1)c1c(n2Cc2ccc(C)cc2)CN(C)CC1C(=O)N(C)C=O
InChIInChI=1S/C27H33N3O3/c1-5-6-13-33-21-11-12-24-22(14-21)26-23(27(32)29(4)18-31)16-28(3)17-25(26)30(24)15-20-9-7-19(2)8-10-20/h7-12,14,18,23H,5-6,13,15-17H2,1-4H3
InChIKeySQAKKMIBCHJRSQ-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.32
Rot. Bonds8

About 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide

6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide (PubChem CID 166835574) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound Name6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
PubChem CID166835574
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
SMILESCCCCOc1ccc2c(c1)c1c(n2Cc2ccc(C)cc2)CN(C)CC1C(=O)N(C)C=O
InChIInChI=1S/C27H33N3O3/c1-5-6-13-33-21-11-12-24-22(14-21)26-23(27(32)29(4)18-31)16-28(3)17-25(26)30(24)15-20-9-7-19(2)8-10-20/h7-12,14,18,23H,5-6,13,15-17H2,1-4H3
InChIKeySQAKKMIBCHJRSQ-UHFFFAOYSA-N
XLogP4.32
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide (CID 166835574) is 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide is CCCCOc1ccc2c(c1)c1c(n2Cc2ccc(C)cc2)CN(C)CC1C(=O)N(C)C=O.
What is the InChIKey of 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
The InChIKey is SQAKKMIBCHJRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-5-6-13-33-21-11-12-24-22(14-21)26-23(27(32)29(4)18-31)16-28(3)17-25(26)30(24)15-20-9-7-19(2)8-10-20/h7-12,14,18,23H,5-6,13,15-17H2,1-4H3.
What are the key properties of 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-formyl-N,2-dimethyl-9-[(4-methylphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 166835574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).