4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide

C20H21ClFN3O2 — CID 164585777

IUPAC4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@@H]1CCCC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1
InChIInChI=1S/C20H21ClFN3O2/c1-3-5-15(26)25-12-7-4-6-11(8-12)16-14(22)9-13(20(23)27)19-17(16)18(21)10(2)24-19/h9,11-12,24H,4,6-8H2,1-2H3,(H2,23,27)(H,25,26)/t11?,12-/m1/s1
InChIKeyRHLNRNNKRXKIRD-PIJUOVFKSA-N
MW389.86 g/mol
LogP3.53
Rot. Bonds3

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

4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide (PubChem CID 164585777) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is 4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
PubChem CID164585777
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@@H]1CCCC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1
InChIInChI=1S/C20H21ClFN3O2/c1-3-5-15(26)25-12-7-4-6-11(8-12)16-14(22)9-13(20(23)27)19-17(16)18(21)10(2)24-19/h9,11-12,24H,4,6-8H2,1-2H3,(H2,23,27)(H,25,26)/t11?,12-/m1/s1
InChIKeyRHLNRNNKRXKIRD-PIJUOVFKSA-N
XLogP3.53
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide (CID 164585777) is 4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide is CC#CC(=O)N[C@@H]1CCCC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(Cl)c23)C1.
What is the InChIKey of 4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The InChIKey is RHLNRNNKRXKIRD-PIJUOVFKSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-3-5-15(26)25-12-7-4-6-11(8-12)16-14(22)9-13(20(23)27)19-17(16)18(21)10(2)24-19/h9,11-12,24H,4,6-8H2,1-2H3,(H2,23,27)(H,25,26)/t11?,12-/m1/s1.
What are the key properties of 4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide?
4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(but-2-ynoylamino)cyclohexyl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 164585777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).