3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea

C30H33ClN4O — CID 22714401

IUPAC3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea
SMILESCc1ccc(NC(=O)N(C)c2ccccc2)cc1CCN1CCC(c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C30H33ClN4O/c1-21-8-10-25(33-30(36)34(2)26-6-4-3-5-7-26)18-23(21)14-17-35-15-12-22(13-16-35)28-20-32-29-19-24(31)9-11-27(28)29/h3-11,18-20,22,32H,12-17H2,1-2H3,(H,33,36)
InChIKeySZCVKMOVEPYVAY-UHFFFAOYSA-N
MW501.07 g/mol
LogP7.22
Rot. Bonds6

About 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea

3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea (PubChem CID 22714401) has the molecular formula C30H33ClN4O and a molecular weight of 501.07 g/mol. Its IUPAC name is 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea
PubChem CID22714401
Molecular FormulaC30H33ClN4O
Molecular Weight501.07 g/mol
Exact Mass500.23
IUPAC Name3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea
SMILESCc1ccc(NC(=O)N(C)c2ccccc2)cc1CCN1CCC(c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C30H33ClN4O/c1-21-8-10-25(33-30(36)34(2)26-6-4-3-5-7-26)18-23(21)14-17-35-15-12-22(13-16-35)28-20-32-29-19-24(31)9-11-27(28)29/h3-11,18-20,22,32H,12-17H2,1-2H3,(H,33,36)
InChIKeySZCVKMOVEPYVAY-UHFFFAOYSA-N
XLogP7.22
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea
CID 22714409
N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]thiophene-2-carboxamide
CID 10276428
tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate
CID 10138878
N-[3-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-4-fluorobenzamide
CID 22714396
N-[[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]carbamoyl]-N-phenylpropanamide
CID 57299870
N-(3-chloro-4-methylphenyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide
CID 24612421
6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid
CID 18406967
6-chloro-3-[1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]piperidin-4-yl]-1H-indole
CID 18323647
1-ethyl-1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-phenylurea
CID 174394537
1-(3-phenylpropyl)-3-[3-(1-propylpiperidin-4-yl)-1H-indol-5-yl]urea
CID 57267477
2-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11656398
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea (CID 22714401) is 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea is Cc1ccc(NC(=O)N(C)c2ccccc2)cc1CCN1CCC(c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea?
The InChIKey is SZCVKMOVEPYVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O/c1-21-8-10-25(33-30(36)34(2)26-6-4-3-5-7-26)18-23(21)14-17-35-15-12-22(13-16-35)28-20-32-29-19-24(31)9-11-27(28)29/h3-11,18-20,22,32H,12-17H2,1-2H3,(H,33,36).
What are the key properties of 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea?
3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea has a molecular weight of 501.07 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 22714401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).