4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide

C29H33N5O6 — CID 166835518

IUPAC4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
SMILESC=CC(=O)NCCCN(C)C(=O)N1Cc2c(c3cc(OC)ccc3n2Cc2ccc(C(=O)NO)cc2)C(C=O)C1
InChIInChI=1S/C29H33N5O6/c1-4-26(36)30-12-5-13-32(2)29(38)33-16-21(18-35)27-23-14-22(40-3)10-11-24(23)34(25(27)17-33)15-19-6-8-20(9-7-19)28(37)31-39/h4,6-11,14,18,21,39H,1,5,12-13,15-17H2,2-3H3,(H,30,36)(H,31,37)
InChIKeyOPOMUWQIAAFAGC-UHFFFAOYSA-N
MW547.61 g/mol
LogP2.66
Rot. Bonds10

About 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide

4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide (PubChem CID 166835518) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
PubChem CID166835518
Molecular FormulaC29H33N5O6
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
SMILESC=CC(=O)NCCCN(C)C(=O)N1Cc2c(c3cc(OC)ccc3n2Cc2ccc(C(=O)NO)cc2)C(C=O)C1
InChIInChI=1S/C29H33N5O6/c1-4-26(36)30-12-5-13-32(2)29(38)33-16-21(18-35)27-23-14-22(40-3)10-11-24(23)34(25(27)17-33)15-19-6-8-20(9-7-19)28(37)31-39/h4,6-11,14,18,21,39H,1,5,12-13,15-17H2,2-3H3,(H,30,36)(H,31,37)
InChIKeyOPOMUWQIAAFAGC-UHFFFAOYSA-N
XLogP2.66
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide (CID 166835518) is 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide is C=CC(=O)NCCCN(C)C(=O)N1Cc2c(c3cc(OC)ccc3n2Cc2ccc(C(=O)NO)cc2)C(C=O)C1.
What is the InChIKey of 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide?
The InChIKey is OPOMUWQIAAFAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-4-26(36)30-12-5-13-32(2)29(38)33-16-21(18-35)27-23-14-22(40-3)10-11-24(23)34(25(27)17-33)15-19-6-8-20(9-7-19)28(37)31-39/h4,6-11,14,18,21,39H,1,5,12-13,15-17H2,2-3H3,(H,30,36)(H,31,37).
What are the key properties of 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide?
4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-9-[[4-(hydroxycarbamoyl)phenyl]methyl]-6-methoxy-N-methyl-N-[3-(prop-2-enoylamino)propyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 166835518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).