N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C27H33N5O2 — CID 29111780

IUPACN-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H33N5O2/c33-26(31-17-15-30(16-18-31)19-21-7-2-1-3-8-21)11-6-13-28-27(34)32-14-12-23-22-9-4-5-10-24(22)29-25(23)20-32/h1-5,7-10,29H,6,11-20H2,(H,28,34)
InChIKeyMKFWEZFIKIOUQU-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.36
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 29111780) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID29111780
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H33N5O2/c33-26(31-17-15-30(16-18-31)19-21-7-2-1-3-8-21)11-6-13-28-27(34)32-14-12-23-22-9-4-5-10-24(22)29-25(23)20-32/h1-5,7-10,29H,6,11-20H2,(H,28,34)
InChIKeyMKFWEZFIKIOUQU-UHFFFAOYSA-N
XLogP3.36
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42537710
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42569960
N-(3-morpholin-4-yl-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42534245
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139471
6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139165
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506593
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 86874951
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507400
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29137206
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 29111780) is N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(CCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is MKFWEZFIKIOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c33-26(31-17-15-30(16-18-31)19-21-7-2-1-3-8-21)11-6-13-28-27(34)32-14-12-23-22-9-4-5-10-24(22)29-25(23)20-32/h1-5,7-10,29H,6,11-20H2,(H,28,34).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 29111780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).