but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide

C20H21ClFN3O2 — CID 164585673

IUPACbut-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(N)=O.Cc1[nH]c2c(C(N)=O)cc(F)c(C3=CCCCC3)c2c1Cl
InChIInChI=1S/C16H16ClFN2O.C4H5NO/c1-8-14(17)13-12(9-5-3-2-4-6-9)11(18)7-10(16(19)21)15(13)20-8;1-2-3-4(5)6/h5,7,20H,2-4,6H2,1H3,(H2,19,21);1H3,(H2,5,6)
InChIKeyGOLSEMQMJGYHPM-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.82
Rot. Bonds2

About but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide

but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide (PubChem CID 164585673) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Namebut-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide
PubChem CID164585673
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Namebut-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(N)=O.Cc1[nH]c2c(C(N)=O)cc(F)c(C3=CCCCC3)c2c1Cl
InChIInChI=1S/C16H16ClFN2O.C4H5NO/c1-8-14(17)13-12(9-5-3-2-4-6-9)11(18)7-10(16(19)21)15(13)20-8;1-2-3-4(5)6/h5,7,20H,2-4,6H2,1H3,(H2,19,21);1H3,(H2,5,6)
InChIKeyGOLSEMQMJGYHPM-UHFFFAOYSA-N
XLogP3.82
TPSA101.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585831
5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide
CID 121293797
4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585777
N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide
CID 175520307
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-[(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-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585782
4-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 164585861
5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 131747448
4-[(3S,5S)-3-[but-2-ynoyl(methyl)amino]-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842054
5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide
CID 175957975
4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 163922543

Frequently Asked Questions

What is the IUPAC name of but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The IUPAC name of but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide (CID 164585673) is but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The canonical SMILES for but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide is CC#CC(N)=O.Cc1[nH]c2c(C(N)=O)cc(F)c(C3=CCCCC3)c2c1Cl.
What is the InChIKey of but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The InChIKey is GOLSEMQMJGYHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O.C4H5NO/c1-8-14(17)13-12(9-5-3-2-4-6-9)11(18)7-10(16(19)21)15(13)20-8;1-2-3-4(5)6/h5,7,20H,2-4,6H2,1H3,(H2,19,21);1H3,(H2,5,6).
What are the key properties of but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide?
but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 164585673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).