N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide

C20H20ClFN2O — CID 175520307

IUPACN-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1C=C(c2c(F)cc(C)c3[nH]c(C)c(Cl)c23)CCC1
InChIInChI=1S/C20H20ClFN2O/c1-4-6-16(25)24-14-8-5-7-13(10-14)17-15(22)9-11(2)20-18(17)19(21)12(3)23-20/h9-10,14,23H,5,7-8H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyFUUUKIJSMYAXGA-AWEZNQCLSA-N
MW358.84 g/mol
LogP4.65
Rot. Bonds2

About N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide

N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide (PubChem CID 175520307) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide
PubChem CID175520307
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC NameN-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1C=C(c2c(F)cc(C)c3[nH]c(C)c(Cl)c23)CCC1
InChIInChI=1S/C20H20ClFN2O/c1-4-6-16(25)24-14-8-5-7-13(10-14)17-15(22)9-11(2)20-18(17)19(21)12(3)23-20/h9-10,14,23H,5,7-8H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyFUUUKIJSMYAXGA-AWEZNQCLSA-N
XLogP4.65
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[(1R)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide
CID 175520302
4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585831
but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585673
4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585777
tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate
CID 164585827
4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585667
4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842100
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate
CID 164585745
5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide
CID 175957975
methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate
CID 175520282
4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585770

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide?
The IUPAC name of N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide (CID 175520307) is N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide.
What is the SMILES notation for N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide?
The canonical SMILES for N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide is CC#CC(=O)N[C@@H]1C=C(c2c(F)cc(C)c3[nH]c(C)c(Cl)c23)CCC1.
What is the InChIKey of N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide?
The InChIKey is FUUUKIJSMYAXGA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c1-4-6-16(25)24-14-8-5-7-13(10-14)17-15(22)9-11(2)20-18(17)19(21)12(3)23-20/h9-10,14,23H,5,7-8H2,1-3H3,(H,24,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide?
N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide has a molecular weight of 358.84 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide is sourced from PubChem (CID 175520307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).