3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile

C28H29FN4O2 — CID 69071210

IUPAC3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN(CC3CC3)C3COc4c(F)cc5c(c4C3)C(=O)NCC5)c2c1
InChIInChI=1S/C28H29FN4O2/c29-24-11-19-7-8-31-28(34)26(19)23-12-21(16-35-27(23)24)33(15-17-3-4-17)9-1-2-20-14-32-25-6-5-18(13-30)10-22(20)25/h5-6,10-11,14,17,21,32H,1-4,7-9,12,15-16H2,(H,31,34)
InChIKeyNEDHQABIPQEHBN-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.11
Rot. Bonds7

About 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile

3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile (PubChem CID 69071210) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile
PubChem CID69071210
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN(CC3CC3)C3COc4c(F)cc5c(c4C3)C(=O)NCC5)c2c1
InChIInChI=1S/C28H29FN4O2/c29-24-11-19-7-8-31-28(34)26(19)23-12-21(16-35-27(23)24)33(15-17-3-4-17)9-1-2-20-14-32-25-6-5-18(13-30)10-22(20)25/h5-6,10-11,14,17,21,32H,1-4,7-9,12,15-16H2,(H,31,34)
InChIKeyNEDHQABIPQEHBN-UHFFFAOYSA-N
XLogP4.11
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile (CID 69071210) is 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCN(CC3CC3)C3COc4c(F)cc5c(c4C3)C(=O)NCC5)c2c1.
What is the InChIKey of 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile?
The InChIKey is NEDHQABIPQEHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c29-24-11-19-7-8-31-28(34)26(19)23-12-21(16-35-27(23)24)33(15-17-3-4-17)9-1-2-20-14-32-25-6-5-18(13-30)10-22(20)25/h5-6,10-11,14,17,21,32H,1-4,7-9,12,15-16H2,(H,31,34).
What are the key properties of 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile?
3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile has a molecular weight of 472.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 69071210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).