8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide

C25H27ClFN3O2 — CID 25139055

IUPAC8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H27ClFN3O2/c26-22-8-7-19(25(28)31)21-12-18(14-32-24(21)22)30(17-4-1-5-17)10-2-3-15-13-29-23-9-6-16(27)11-20(15)23/h6-9,11,13,17-18,29H,1-5,10,12,14H2,(H2,28,31)
InChIKeyNFGYCDMEQBZTMS-UHFFFAOYSA-N
MW455.96 g/mol
LogP4.85
Rot. Bonds7

About 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide

8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 25139055) has the molecular formula C25H27ClFN3O2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID25139055
Molecular FormulaC25H27ClFN3O2
Molecular Weight455.96 g/mol
Exact Mass455.18
IUPAC Name8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIInChI=1S/C25H27ClFN3O2/c26-22-8-7-19(25(28)31)21-12-18(14-32-24(21)22)30(17-4-1-5-17)10-2-3-15-13-29-23-9-6-16(27)11-20(15)23/h6-9,11,13,17-18,29H,1-5,10,12,14H2,(H2,28,31)
InChIKeyNFGYCDMEQBZTMS-UHFFFAOYSA-N
XLogP4.85
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide (CID 25139055) is 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide is NC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2.
What is the InChIKey of 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is NFGYCDMEQBZTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2/c26-22-8-7-19(25(28)31)21-12-18(14-32-24(21)22)30(17-4-1-5-17)10-2-3-15-13-29-23-9-6-16(27)11-20(15)23/h6-9,11,13,17-18,29H,1-5,10,12,14H2,(H2,28,31).
What are the key properties of 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide?
8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 455.96 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 25139055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).