1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride

C26H28Cl2N4O4S — CID 68856569

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride
SMILESCC(C)N1CCC(NC(=O)c2cc3c(C(=O)O)cccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1.Cl
InChIInChI=1S/C26H27ClN4O4S.ClH/c1-15(2)30-10-8-16(9-11-30)28-25(32)21-13-19-18(26(33)34)4-3-5-20(19)31(21)14-17-12-22(35-29-17)23-6-7-24(27)36-23;/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,28,32)(H,33,34);1H
InChIKeyBDFXRPZVFXZJMA-UHFFFAOYSA-N
MW563.51 g/mol
LogP5.78
Rot. Bonds7

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride (PubChem CID 68856569) has the molecular formula C26H28Cl2N4O4S and a molecular weight of 563.51 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride
PubChem CID68856569
Molecular FormulaC26H28Cl2N4O4S
Molecular Weight563.51 g/mol
Exact Mass562.12
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride
SMILESCC(C)N1CCC(NC(=O)c2cc3c(C(=O)O)cccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1.Cl
InChIInChI=1S/C26H27ClN4O4S.ClH/c1-15(2)30-10-8-16(9-11-30)28-25(32)21-13-19-18(26(33)34)4-3-5-20(19)31(21)14-17-12-22(35-29-17)23-6-7-24(27)36-23;/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,28,32)(H,33,34);1H
InChIKeyBDFXRPZVFXZJMA-UHFFFAOYSA-N
XLogP5.78
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride (CID 68856569) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride is CC(C)N1CCC(NC(=O)c2cc3c(C(=O)O)cccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1.Cl.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride?
The InChIKey is BDFXRPZVFXZJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S.ClH/c1-15(2)30-10-8-16(9-11-30)28-25(32)21-13-19-18(26(33)34)4-3-5-20(19)31(21)14-17-12-22(35-29-17)23-6-7-24(27)36-23;/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,28,32)(H,33,34);1H.
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride has a molecular weight of 563.51 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 68856569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).