4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

C19H21FN4O2 — CID 121294057

IUPAC4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@H]1CCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C19H21FN4O2/c1-4-5-15(25)23-12-6-7-24(9-12)18-14(20)8-13(19(21)26)17-16(18)10(2)11(3)22-17/h8,12,22H,6-7,9H2,1-3H3,(H2,21,26)(H,23,25)/t12-/m0/s1
InChIKeyYWHPGNMYLOEDST-LBPRGKRZSA-N
MW356.40 g/mol
LogP1.74
Rot. Bonds3

About 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 121294057) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
PubChem CID121294057
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@H]1CCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C19H21FN4O2/c1-4-5-15(25)23-12-6-7-24(9-12)18-14(20)8-13(19(21)26)17-16(18)10(2)11(3)22-17/h8,12,22H,6-7,9H2,1-3H3,(H2,21,26)(H,23,25)/t12-/m0/s1
InChIKeyYWHPGNMYLOEDST-LBPRGKRZSA-N
XLogP1.74
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopyrrolidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294146
tert-butyl N-[1-(7-carbamoyl-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 170639735
4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585667
4-(3-amino-4-fluoropiperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 175877001
[[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate
CID 153325325
2,3-dimethyl-4-[3-(prop-2-ynoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
CID 121294036
5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1H-indole-7-carboxamide
CID 121294038
4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585777
4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585831
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
5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide
CID 175957975
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 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (CID 121294057) is 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is CC#CC(=O)N[C@H]1CCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The InChIKey is YWHPGNMYLOEDST-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-4-5-15(25)23-12-6-7-24(9-12)18-14(20)8-13(19(21)26)17-16(18)10(2)11(3)22-17/h8,12,22H,6-7,9H2,1-3H3,(H2,21,26)(H,23,25)/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 121294057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).