3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid

C30H31ClN2O3 — CID 67595583

IUPAC3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(C(c2ccccc2)c2ccc(OCCCl)cc2)c2ccccc2n1CCN1CCCC1
InChIInChI=1S/C30H31ClN2O3/c31-16-21-36-24-14-12-23(13-15-24)27(22-8-2-1-3-9-22)28-25-10-4-5-11-26(25)33(29(28)30(34)35)20-19-32-17-6-7-18-32/h1-5,8-15,27H,6-7,16-21H2,(H,34,35)
InChIKeyXHGSSUQMYQLAMG-UHFFFAOYSA-N
MW503.04 g/mol
LogP6.23
Rot. Bonds10

About 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid

3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid (PubChem CID 67595583) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid
PubChem CID67595583
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(C(c2ccccc2)c2ccc(OCCCl)cc2)c2ccccc2n1CCN1CCCC1
InChIInChI=1S/C30H31ClN2O3/c31-16-21-36-24-14-12-23(13-15-24)27(22-8-2-1-3-9-22)28-25-10-4-5-11-26(25)33(29(28)30(34)35)20-19-32-17-6-7-18-32/h1-5,8-15,27H,6-7,16-21H2,(H,34,35)
InChIKeyXHGSSUQMYQLAMG-UHFFFAOYSA-N
XLogP6.23
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-2-ylethyl)indole-2-carboxylate
CID 22440036
[3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 70145148
N-cyclooctyl-3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 67596039
1-carbazol-9-yl-3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]propan-2-ol;oxalic acid
CID 2905393
1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine
CID 24967267
2-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 139930605
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[phenyl-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 67594205
1-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]ethanol
CID 11857382
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
(4-chlorophenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 23553296
2-[2-ethyl-1-(2-piperidin-1-ylethyl)indol-3-yl]-2-oxoacetic acid
CID 67243320
2-pyrrolidin-1-ylethyl (2S)-2-hydroxy-2-phenylacetate
CID 95562526

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid?
The IUPAC name of 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid (CID 67595583) is 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid is O=C(O)c1c(C(c2ccccc2)c2ccc(OCCCl)cc2)c2ccccc2n1CCN1CCCC1.
What is the InChIKey of 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid?
The InChIKey is XHGSSUQMYQLAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c31-16-21-36-24-14-12-23(13-15-24)27(22-8-2-1-3-9-22)28-25-10-4-5-11-26(25)33(29(28)30(34)35)20-19-32-17-6-7-18-32/h1-5,8-15,27H,6-7,16-21H2,(H,34,35).
What are the key properties of 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid?
3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid has a molecular weight of 503.04 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloroethoxy)phenyl]-phenylmethyl]-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 67595583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).