3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide

C18H17ClFN3O2 — CID 168842087

IUPAC3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide
SMILESC#CC(=O)N1CCC[C@@H](c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1
InChIInChI=1S/C18H17ClFN3O2/c1-3-13(24)23-6-4-5-10(8-23)14-12(20)7-11(18(21)25)17-15(14)16(19)9(2)22-17/h1,7,10,22H,4-6,8H2,2H3,(H2,21,25)/t10-/m1/s1
InChIKeyNBXNJHMSZARAFO-SNVBAGLBSA-N
MW361.80 g/mol
LogP2.71
Rot. Bonds2

About 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide

3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide (PubChem CID 168842087) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide
PubChem CID168842087
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Name3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide
SMILESC#CC(=O)N1CCC[C@@H](c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1
InChIInChI=1S/C18H17ClFN3O2/c1-3-13(24)23-6-4-5-10(8-23)14-12(20)7-11(18(21)25)17-15(14)16(19)9(2)22-17/h1,7,10,22H,4-6,8H2,2H3,(H2,21,25)/t10-/m1/s1
InChIKeyNBXNJHMSZARAFO-SNVBAGLBSA-N
XLogP2.71
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585777
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-(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
2,3-dimethyl-4-[(1-prop-2-ynoylpyrrolidin-3-yl)amino]-1H-indole-7-carboxamide
CID 121293853
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 175395350
2,3-dimethyl-4-[(1-prop-2-ynoylpiperidin-4-yl)amino]-1H-indole-7-carboxamide
CID 121294051
4-(3-amino-4-fluoropiperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 175877001
but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585673
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
4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585831
4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585770
tert-butyl N-[1-(7-carbamoyl-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 170639735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide (CID 168842087) is 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide is C#CC(=O)N1CCC[C@@H](c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1.
What is the InChIKey of 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide?
The InChIKey is NBXNJHMSZARAFO-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-3-13(24)23-6-4-5-10(8-23)14-12(20)7-11(18(21)25)17-15(14)16(19)9(2)22-17/h1,7,10,22H,4-6,8H2,2H3,(H2,21,25)/t10-/m1/s1.
What are the key properties of 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide?
3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide has a molecular weight of 361.80 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 168842087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).