N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C21H23N5O2 — CID 42507400

IUPACN-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCc1ccccn1
InChIInChI=1S/C21H23N5O2/c27-20(24-13-15-5-3-4-10-22-15)8-11-23-21(28)26-12-9-17-16-6-1-2-7-18(16)25-19(17)14-26/h1-7,10,25H,8-9,11-14H2,(H,23,28)(H,24,27)
InChIKeySIPFPHYJHHFDRW-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.34
Rot. Bonds5

About N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42507400) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID42507400
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCc1ccccn1
InChIInChI=1S/C21H23N5O2/c27-20(24-13-15-5-3-4-10-22-15)8-11-23-21(28)26-12-9-17-16-6-1-2-7-18(16)25-19(17)14-26/h1-7,10,25H,8-9,11-14H2,(H,23,28)(H,24,27)
InChIKeySIPFPHYJHHFDRW-UHFFFAOYSA-N
XLogP2.34
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
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-(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
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506593
N-[4-(4-benzylpiperazin-1-yl)-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29111780
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42569960
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-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507242
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide
CID 17154422
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 46997789
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42506552
N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29140777
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42507400) is N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCc1ccccn1.
What is the InChIKey of N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is SIPFPHYJHHFDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-20(24-13-15-5-3-4-10-22-15)8-11-23-21(28)26-12-9-17-16-6-1-2-7-18(16)25-19(17)14-26/h1-7,10,25H,8-9,11-14H2,(H,23,28)(H,24,27).
What are the key properties of N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42507400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).