1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C26H36Cl2N4O2 — CID 172580240

IUPAC1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESCCCCCCCCCCN1C=CC(c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)N1
InChIInChI=1S/C26H36Cl2N4O2/c1-2-3-4-5-6-7-8-9-12-32-14-11-22(30-32)18-15-20(27)25(28)26-24(18)19-16-31(23(34)17-33)13-10-21(19)29-26/h11,14-15,22,29-30,33H,2-10,12-13,16-17H2,1H3
InChIKeyFXKOLPSRGDIXOE-UHFFFAOYSA-N
MW507.51 g/mol
LogP5.87
Rot. Bonds11

About 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 172580240) has the molecular formula C26H36Cl2N4O2 and a molecular weight of 507.51 g/mol. Its IUPAC name is 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID172580240
Molecular FormulaC26H36Cl2N4O2
Molecular Weight507.51 g/mol
Exact Mass506.22
IUPAC Name1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESCCCCCCCCCCN1C=CC(c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)N1
InChIInChI=1S/C26H36Cl2N4O2/c1-2-3-4-5-6-7-8-9-12-32-14-11-22(30-32)18-15-20(27)25(28)26-24(18)19-16-31(23(34)17-33)13-10-21(19)29-26/h11,14-15,22,29-30,33H,2-10,12-13,16-17H2,1H3
InChIKeyFXKOLPSRGDIXOE-UHFFFAOYSA-N
XLogP5.87
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6,7-dichloro-9-(2-hydroxyphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139388502
N-[2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-1-enyl]amino]ethyl]formamide;ethane;octan-1-amine
CID 172579954
1-[6,7-dichloro-9-(1,3-dimethylpyrazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117474
1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
CID 155104039
1-[7-chloro-6-fluoro-9-[(3R)-3-methylpyrrolidin-1-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387878
2-[[(Z)-3-amino-3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]prop-2-enylidene]amino]-N-(9-aminononyl)acetamide
CID 172579979
1-[9-[(Z)-1-amino-3-[2-(methylamino)ethylimino]prop-1-enyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 172580115
1-(8-bromo-7-chloro-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
CID 147848348
6-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-6-oxohexanoic acid
CID 176557912
1-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089780
1-[10,11-dichloro-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
CID 164791301
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide;hydrochloride
CID 166630457

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 172580240) is 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is CCCCCCCCCCN1C=CC(c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)N1.
What is the InChIKey of 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is FXKOLPSRGDIXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N4O2/c1-2-3-4-5-6-7-8-9-12-32-14-11-22(30-32)18-15-20(27)25(28)26-24(18)19-16-31(23(34)17-33)13-10-21(19)29-26/h11,14-15,22,29-30,33H,2-10,12-13,16-17H2,1H3.
What are the key properties of 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 507.51 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-9-(2-decyl-1,5-dihydropyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 172580240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).