6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C25H27ClFN5O2 — CID 29137206

IUPAC6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H27ClFN5O2/c26-17-5-6-21-19(15-17)18-8-10-32(16-22(18)29-21)25(34)28-9-7-24(33)31-13-11-30(12-14-31)23-4-2-1-3-20(23)27/h1-6,15,29H,7-14,16H2,(H,28,34)
InChIKeyYHGMMHMLJYABAJ-UHFFFAOYSA-N
MW483.98 g/mol
LogP3.77
Rot. Bonds4

About 6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 29137206) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is 6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID29137206
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC Name6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H27ClFN5O2/c26-17-5-6-21-19(15-17)18-8-10-32(16-22(18)29-21)25(34)28-9-7-24(33)31-13-11-30(12-14-31)23-4-2-1-3-20(23)27/h1-6,15,29H,7-14,16H2,(H,28,34)
InChIKeyYHGMMHMLJYABAJ-UHFFFAOYSA-N
XLogP3.77
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42537710
6-chloro-N-(2-morpholin-4-yl-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42535074
N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29140777
N-(3-morpholin-4-yl-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42534245
8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038727
6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42571676
methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
CID 42535556
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-[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
3-(2,4-dichloroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029884

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 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) is 6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is YHGMMHMLJYABAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c26-17-5-6-21-19(15-17)18-8-10-32(16-22(18)29-21)25(34)28-9-7-24(33)31-13-11-30(12-14-31)23-4-2-1-3-20(23)27/h1-6,15,29H,7-14,16H2,(H,28,34).
What are the key properties of 6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 483.98 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 29137206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).