5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid

C34H31Cl2N3O2S — CID 126616801

IUPAC5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H31Cl2N3O2S/c35-26-6-1-21(2-7-26)32(22-3-8-27(36)9-4-22)24-5-12-31-30(18-24)33(37-39(31)28-10-11-28)23-13-15-38(16-14-23)19-29-17-25(20-42-29)34(40)41/h1-9,12,17-18,20,23,28,32H,10-11,13-16,19H2,(H,40,41)
InChIKeyDAGQHWPAYYKJNB-UHFFFAOYSA-N
MW616.61 g/mol
LogP9.00
Rot. Bonds8

About 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid

5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid (PubChem CID 126616801) has the molecular formula C34H31Cl2N3O2S and a molecular weight of 616.61 g/mol. Its IUPAC name is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid
PubChem CID126616801
Molecular FormulaC34H31Cl2N3O2S
Molecular Weight616.61 g/mol
Exact Mass615.15
IUPAC Name5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H31Cl2N3O2S/c35-26-6-1-21(2-7-26)32(22-3-8-27(36)9-4-22)24-5-12-31-30(18-24)33(37-39(31)28-10-11-28)23-13-15-38(16-14-23)19-29-17-25(20-42-29)34(40)41/h1-9,12,17-18,20,23,28,32H,10-11,13-16,19H2,(H,40,41)
InChIKeyDAGQHWPAYYKJNB-UHFFFAOYSA-N
XLogP9.00
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid (CID 126616801) is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid is O=C(O)c1csc(CN2CCC(c3nn(C4CC4)c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid?
The InChIKey is DAGQHWPAYYKJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N3O2S/c35-26-6-1-21(2-7-26)32(22-3-8-27(36)9-4-22)24-5-12-31-30(18-24)33(37-39(31)28-10-11-28)23-13-15-38(16-14-23)19-29-17-25(20-42-29)34(40)41/h1-9,12,17-18,20,23,28,32H,10-11,13-16,19H2,(H,40,41).
What are the key properties of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid?
5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid has a molecular weight of 616.61 g/mol, XLogP of 9.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 126616801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).