6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile

C40H32N4O5 — CID 157302924

IUPAC6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile
SMILESN#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(CO)CC2)cc1.N#Cc1cc2[nH]cc(C=O)c2cc1-c1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C20H16N2O3.C20H16N2O2/c21-9-13-7-18-16(17(10-22-18)19(24)25)8-15(13)12-1-3-14(4-2-12)20(11-23)5-6-20;21-9-14-7-19-18(15(11-23)10-22-19)8-17(14)13-1-3-16(4-2-13)20(12-24)5-6-20/h1-4,7-8,10,22-23H,5-6,11H2,(H,24,25);1-4,7-8,10-11,22,24H,5-6,12H2
InChIKeyBCCOQXMKRREJFO-UHFFFAOYSA-N
MW648.72 g/mol
LogP6.97
Rot. Bonds8

About 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile

6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile (PubChem CID 157302924) has the molecular formula C40H32N4O5 and a molecular weight of 648.72 g/mol. Its IUPAC name is 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile
PubChem CID157302924
Molecular FormulaC40H32N4O5
Molecular Weight648.72 g/mol
Exact Mass648.24
IUPAC Name6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile
SMILESN#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(CO)CC2)cc1.N#Cc1cc2[nH]cc(C=O)c2cc1-c1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C20H16N2O3.C20H16N2O2/c21-9-13-7-18-16(17(10-22-18)19(24)25)8-15(13)12-1-3-14(4-2-12)20(11-23)5-6-20;21-9-14-7-19-18(15(11-23)10-22-19)8-17(14)13-1-3-16(4-2-13)20(12-24)5-6-20/h1-4,7-8,10,22-23H,5-6,11H2,(H,24,25);1-4,7-8,10-11,22,24H,5-6,12H2
InChIKeyBCCOQXMKRREJFO-UHFFFAOYSA-N
XLogP6.97
TPSA173.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile?
The IUPAC name of 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile (CID 157302924) is 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile is N#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(CO)CC2)cc1.N#Cc1cc2[nH]cc(C=O)c2cc1-c1ccc(C2(CO)CC2)cc1.
What is the InChIKey of 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile?
The InChIKey is BCCOQXMKRREJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3.C20H16N2O2/c21-9-13-7-18-16(17(10-22-18)19(24)25)8-15(13)12-1-3-14(4-2-12)20(11-23)5-6-20;21-9-14-7-19-18(15(11-23)10-22-19)8-17(14)13-1-3-16(4-2-13)20(12-24)5-6-20/h1-4,7-8,10,22-23H,5-6,11H2,(H,24,25);1-4,7-8,10-11,22,24H,5-6,12H2.
What are the key properties of 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile?
6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile has a molecular weight of 648.72 g/mol, XLogP of 6.97, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 157302924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).