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

C21H21ClFN3O2 — CID 25139653

IUPAC(3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(Cl)c2c1C[C@H](NCCCc1c[nH]c3ccc(F)cc13)CO2
InChIInChI=1S/C21H21ClFN3O2/c22-18-5-4-15(21(24)27)17-9-14(11-28-20(17)18)25-7-1-2-12-10-26-19-6-3-13(23)8-16(12)19/h3-6,8,10,14,25-26H,1-2,7,9,11H2,(H2,24,27)/t14-/m0/s1
InChIKeySQZPOQIRYSHUEY-AWEZNQCLSA-N
MW401.87 g/mol
LogP3.59
Rot. Bonds6

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

(3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 25139653) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name(3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID25139653
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name(3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(Cl)c2c1C[C@H](NCCCc1c[nH]c3ccc(F)cc13)CO2
InChIInChI=1S/C21H21ClFN3O2/c22-18-5-4-15(21(24)27)17-9-14(11-28-20(17)18)25-7-1-2-12-10-26-19-6-3-13(23)8-16(12)19/h3-6,8,10,14,25-26H,1-2,7,9,11H2,(H2,24,27)/t14-/m0/s1
InChIKeySQZPOQIRYSHUEY-AWEZNQCLSA-N
XLogP3.59
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide with MolForge

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Related Compounds

8-fluoro-3-[[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl]-3,4-dihydro-2H-chromene-5-carboxamide
CID 91261317
8-fluoro-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 25138737
(3R)-3-[3-(1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
CID 59804386
3-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11845817
N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 11845452
3-[3-(5-chloro-1H-indol-3-yl)propyl-ethylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69437957
3-[cyclobutyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-8-(fluoromethyl)-3,4-dihydro-2H-chromene-5-carboxamide
CID 91512759
3-[3-(5-chloro-1H-indol-3-yl)propyl-(cyclopropylmethyl)amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69439125
3-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-cyclopentyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11466308
3-[[1-cyclobutyl-3-(5-fluoro-1H-indol-3-yl)propyl]amino]-N-ethyl-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 69439152
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]cyclopropanamine
CID 82493570
(3R)-8-fluoro-3-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
CID 25139365

Frequently Asked Questions

What is the IUPAC name of (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide (CID 25139653) is (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide is NC(=O)c1ccc(Cl)c2c1C[C@H](NCCCc1c[nH]c3ccc(F)cc13)CO2.
What is the InChIKey of (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is SQZPOQIRYSHUEY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c22-18-5-4-15(21(24)27)17-9-14(11-28-20(17)18)25-7-1-2-12-10-26-19-6-3-13(23)8-16(12)19/h3-6,8,10,14,25-26H,1-2,7,9,11H2,(H2,24,27)/t14-/m0/s1.
What are the key properties of (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide?
(3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 401.87 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 25139653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).