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

C22H26FN3O2 — CID 164585770

IUPAC4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)NC[C@H]1CCCC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C22H26FN3O2/c1-4-6-18(27)25-11-14-7-5-8-15(9-14)20-17(23)10-16(22(24)28)21-19(20)12(2)13(3)26-21/h10,14-15,26H,5,7-9,11H2,1-3H3,(H2,24,28)(H,25,27)/t14-,15?/m0/s1
InChIKeyDCUIJAXAXAXLKC-MLCCFXAWSA-N
MW383.47 g/mol
LogP3.44
Rot. Bonds4

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

4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 164585770) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
PubChem CID164585770
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)NC[C@H]1CCCC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C22H26FN3O2/c1-4-6-18(27)25-11-14-7-5-8-15(9-14)20-17(23)10-16(22(24)28)21-19(20)12(2)13(3)26-21/h10,14-15,26H,5,7-9,11H2,1-3H3,(H2,24,28)(H,25,27)/t14-,15?/m0/s1
InChIKeyDCUIJAXAXAXLKC-MLCCFXAWSA-N
XLogP3.44
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
5-fluoro-2,3-dimethyl-4-[(5S)-5-(pent-2-ynoylamino)cyclohexen-1-yl]-1H-indole-7-carboxamide
CID 175957975
4-(3-aminopyrrolidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294146
4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294175
4-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585782
3-chloro-5-fluoro-2-methyl-4-[(3S)-1-prop-2-ynoylpiperidin-3-yl]-1H-indole-7-carboxamide
CID 168842087
4-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 164585861
[[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate
CID 153325325
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-(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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (CID 164585770) is 4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is CC#CC(=O)NC[C@H]1CCCC(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)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The InChIKey is DCUIJAXAXAXLKC-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-4-6-18(27)25-11-14-7-5-8-15(9-14)20-17(23)10-16(22(24)28)21-19(20)12(2)13(3)26-21/h10,14-15,26H,5,7-9,11H2,1-3H3,(H2,24,28)(H,25,27)/t14-,15?/m0/s1.
What are the key properties of 4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 164585770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).