CID 144593250

C28H30ClN2O4S+ — CID 144593250

IUPAC—
SMILESCc1ccccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)N[S+](C)(=O)O)[nH]c12
InChIInChI=1S/C28H29ClN2O4S/c1-17-9-5-6-10-21(17)22-11-7-12-23-24(27(30-26(22)23)28(32)31-36(4,33)34)13-8-14-35-20-15-18(2)25(29)19(3)16-20/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H2-,30,31,32,33,34)/p+1
InChIKeyIIOKVMVBSJVZLK-UHFFFAOYSA-O
MW526.08 g/mol
LogP6.67
Rot. Bonds8

About CID 144593250

CID 144593250 (PubChem CID 144593250) has the molecular formula C28H30ClN2O4S+ and a molecular weight of 526.08 g/mol.

Molecular Properties

Compound NameCID 144593250
PubChem CID144593250
Molecular FormulaC28H30ClN2O4S+
Molecular Weight526.08 g/mol
Exact Mass525.16
IUPAC Name—
SMILESCc1ccccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)N[S+](C)(=O)O)[nH]c12
InChIInChI=1S/C28H29ClN2O4S/c1-17-9-5-6-10-21(17)22-11-7-12-23-24(27(30-26(22)23)28(32)31-36(4,33)34)13-8-14-35-20-15-18(2)25(29)19(3)16-20/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H2-,30,31,32,33,34)/p+1
InChIKeyIIOKVMVBSJVZLK-UHFFFAOYSA-O
XLogP6.67
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid
CID 90083053
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide
CID 90083185
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide
CID 144593273
3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carbonyl]amino]benzoic acid
CID 118395017
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methylpyrazol-3-yl)-1H-indole-2-carboxamide
CID 90082708
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid
CID 90083129
ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate
CID 90083080
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid
CID 90083023
2-[3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]phenyl]acetic acid
CID 118394987
2-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]ethyl carbamate
CID 175590098
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide
CID 144593321
ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1-methylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 90082828

Frequently Asked Questions

What is the IUPAC name of CID 144593250?
The IUPAC name of CID 144593250 (CID 144593250) is not available.
What is the SMILES notation for CID 144593250?
The canonical SMILES for CID 144593250 is Cc1ccccc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)N[S+](C)(=O)O)[nH]c12.
What is the InChIKey of CID 144593250?
The InChIKey is IIOKVMVBSJVZLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29ClN2O4S/c1-17-9-5-6-10-21(17)22-11-7-12-23-24(27(30-26(22)23)28(32)31-36(4,33)34)13-8-14-35-20-15-18(2)25(29)19(3)16-20/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H2-,30,31,32,33,34)/p+1.
What are the key properties of CID 144593250?
CID 144593250 has a molecular weight of 526.08 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144593250 is sourced from PubChem (CID 144593250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).