3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

C25H27ClFN3O2 — CID 25139645

IUPAC3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(Cl)cccc13)C1CCC1)CO2
InChIInChI=1S/C25H27ClFN3O2/c26-21-8-2-7-18-15(13-29-23(18)21)4-3-11-30(16-5-1-6-16)17-12-20-19(25(28)31)9-10-22(27)24(20)32-14-17/h2,7-10,13,16-17,29H,1,3-6,11-12,14H2,(H2,28,31)
InChIKeyFMNSGIWMBXUZFQ-UHFFFAOYSA-N
MW455.96 g/mol
LogP4.85
Rot. Bonds7

About 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 25139645) has the molecular formula C25H27ClFN3O2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID25139645
Molecular FormulaC25H27ClFN3O2
Molecular Weight455.96 g/mol
Exact Mass455.18
IUPAC Name3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(Cl)cccc13)C1CCC1)CO2
InChIInChI=1S/C25H27ClFN3O2/c26-21-8-2-7-18-15(13-29-23(18)21)4-3-11-30(16-5-1-6-16)17-12-20-19(25(28)31)9-10-22(27)24(20)32-14-17/h2,7-10,13,16-17,29H,1,3-6,11-12,14H2,(H2,28,31)
InChIKeyFMNSGIWMBXUZFQ-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 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (CID 25139645) is 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(Cl)cccc13)C1CCC1)CO2.
What is the InChIKey of 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is FMNSGIWMBXUZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2/c26-21-8-2-7-18-15(13-29-23(18)21)4-3-11-30(16-5-1-6-16)17-12-20-19(25(28)31)9-10-22(27)24(20)32-14-17/h2,7-10,13,16-17,29H,1,3-6,11-12,14H2,(H2,28,31).
What are the key properties of 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-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 3-[3-(7-chloro-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 25139645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).