N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

C26H33N5O3 — CID 50899531

IUPACN-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CCN(C)C1
InChIInChI=1S/C26H33N5O3/c1-29(2)13-4-12-27-25(32)20-9-10-23-21(15-20)22-17-30(3)14-11-24(22)31(23)16-18-5-7-19(8-6-18)26(33)28-34/h5-10,15,34H,4,11-14,16-17H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyKNMIKYISXFPFJP-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.48
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (PubChem CID 50899531) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
PubChem CID50899531
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CCN(C)C1
InChIInChI=1S/C26H33N5O3/c1-29(2)13-4-12-27-25(32)20-9-10-23-21(15-20)22-17-30(3)14-11-24(22)31(23)16-18-5-7-19(8-6-18)26(33)28-34/h5-10,15,34H,4,11-14,16-17H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyKNMIKYISXFPFJP-UHFFFAOYSA-N
XLogP2.48
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (CID 50899531) is N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is CN(C)CCCNC(=O)c1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CCN(C)C1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The InChIKey is KNMIKYISXFPFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-29(2)13-4-12-27-25(32)20-9-10-23-21(15-20)22-17-30(3)14-11-24(22)31(23)16-18-5-7-19(8-6-18)26(33)28-34/h5-10,15,34H,4,11-14,16-17H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is sourced from PubChem (CID 50899531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).