1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol

C28H27FN2O — CID 139336367

IUPAC1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol
SMILESCc1ccc#cc1-c1c(F)c2cc(O)ccc2n1Cc1ccc(CC(C)NC2CC2)cc1
InChIInChI=1S/C28H27FN2O/c1-18-5-3-4-6-24(18)28-27(29)25-16-23(32)13-14-26(25)31(28)17-21-9-7-20(8-10-21)15-19(2)30-22-11-12-22/h3,5,7-10,13-14,16,19,22,30,32H,11-12,15,17H2,1-2H3
InChIKeyQYNZTECQAPATHI-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.79
Rot. Bonds7

About 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol

1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol (PubChem CID 139336367) has the molecular formula C28H27FN2O and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol.

Molecular Properties

Compound Name1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol
PubChem CID139336367
Molecular FormulaC28H27FN2O
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol
SMILESCc1ccc#cc1-c1c(F)c2cc(O)ccc2n1Cc1ccc(CC(C)NC2CC2)cc1
InChIInChI=1S/C28H27FN2O/c1-18-5-3-4-6-24(18)28-27(29)25-16-23(32)13-14-26(25)31(28)17-21-9-7-20(8-10-21)15-19(2)30-22-11-12-22/h3,5,7-10,13-14,16,19,22,30,32H,11-12,15,17H2,1-2H3
InChIKeyQYNZTECQAPATHI-UHFFFAOYSA-N
XLogP5.79
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 44396416
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N-methyl-N-(2-propynyl)-2-(5-hydroxy-1-methylindolyl)methylamine
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3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-indol-5-ol
CID 9822850

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol?
The IUPAC name of 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol (CID 139336367) is 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol.
What is the SMILES notation for 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol?
The canonical SMILES for 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol is Cc1ccc#cc1-c1c(F)c2cc(O)ccc2n1Cc1ccc(CC(C)NC2CC2)cc1.
What is the InChIKey of 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol?
The InChIKey is QYNZTECQAPATHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O/c1-18-5-3-4-6-24(18)28-27(29)25-16-23(32)13-14-26(25)31(28)17-21-9-7-20(8-10-21)15-19(2)30-22-11-12-22/h3,5,7-10,13-14,16,19,22,30,32H,11-12,15,17H2,1-2H3.
What are the key properties of 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol?
1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol has a molecular weight of 426.54 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(cyclopropylamino)propyl]phenyl]methyl]-3-fluoro-2-(2-methylcyclohexa-1,3-dien-5-yn-1-yl)indol-5-ol is sourced from PubChem (CID 139336367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).