1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea

C27H28N4O2 — CID 12972944

IUPAC1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESCn1c(CN2CCCC2)cc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
InChIInChI=1S/C27H28N4O2/c1-30-23(19-31-15-5-6-16-31)18-20-17-22(11-14-26(20)30)29-27(32)28-21-9-12-25(13-10-21)33-24-7-3-2-4-8-24/h2-4,7-14,17-18H,5-6,15-16,19H2,1H3,(H2,28,29,32)
InChIKeyZGQGSPSYLCHVCS-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.21
Rot. Bonds6

About 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea

1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 12972944) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
PubChem CID12972944
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESCn1c(CN2CCCC2)cc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
InChIInChI=1S/C27H28N4O2/c1-30-23(19-31-15-5-6-16-31)18-20-17-22(11-14-26(20)30)29-27(32)28-21-9-12-25(13-10-21)33-24-7-3-2-4-8-24/h2-4,7-14,17-18H,5-6,15-16,19H2,1H3,(H2,28,29,32)
InChIKeyZGQGSPSYLCHVCS-UHFFFAOYSA-N
XLogP6.21
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-hydroxypiperidin-1-yl)methyl]-1-methylindol-5-yl]-3-(4-phenoxyphenyl)urea
CID 59114406
1-[1-methyl-2-[(4-phenylpiperidin-1-yl)methyl]indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 59114396
2-(azepan-1-ylmethyl)-1-methylindole-5-carboxylic acid
CID 117176936
5-fluoro-1-methyl-2-(pyrrolidin-1-ylmethyl)indole
CID 117176614
N-[4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl]acetamide
CID 56716664
3-piperidin-1-ylpropyl N-(4-phenoxyphenyl)carbamate
CID 11035624
1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
CID 11259634
2-(azepan-1-yl)-N-(4-phenoxyphenyl)acetamide chloride
CID 53350713
2-(azepan-1-ylmethyl)-1,5-dimethylindole
CID 117185359
1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
CID 11396908
N-(4-phenoxyphenyl)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 110386672
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
CID 117180384

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea (CID 12972944) is 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea is Cn1c(CN2CCCC2)cc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21.
What is the InChIKey of 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is ZGQGSPSYLCHVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-30-23(19-31-15-5-6-16-31)18-20-17-22(11-14-26(20)30)29-27(32)28-21-9-12-25(13-10-21)33-24-7-3-2-4-8-24/h2-4,7-14,17-18H,5-6,15-16,19H2,1H3,(H2,28,29,32).
What are the key properties of 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea?
1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 440.55 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 12972944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).