1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea

C27H29N5O2 — CID 11396908

IUPAC1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIInChI=1S/C27H29N5O2/c33-27(28-19-21-8-12-25(13-9-21)34-24-6-2-1-3-7-24)30-23-11-10-22-20-29-32(26(22)18-23)17-16-31-14-4-5-15-31/h1-3,6-13,18,20H,4-5,14-17,19H2,(H2,28,30,33)
InChIKeySHSVOLDXXBHQPQ-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.25
Rot. Bonds8

About 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea

1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea (PubChem CID 11396908) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea.

Molecular Properties

Compound Name1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
PubChem CID11396908
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIInChI=1S/C27H29N5O2/c33-27(28-19-21-8-12-25(13-9-21)34-24-6-2-1-3-7-24)30-23-11-10-22-20-29-32(26(22)18-23)17-16-31-14-4-5-15-31/h1-3,6-13,18,20H,4-5,14-17,19H2,(H2,28,30,33)
InChIKeySHSVOLDXXBHQPQ-UHFFFAOYSA-N
XLogP5.25
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenylmethoxyphenyl)-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
CID 11775399
2-(3-phenoxyphenyl)-N-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]acetamide
CID 11517811
2-(4-hydroxyphenyl)-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
CID 22036603
2-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]acetamide
CID 11213617
1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
CID 11259634
N-[3-bromo-1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-2-(4-phenoxyphenyl)acetamide
CID 11504558
4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122087184
1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 12972944
1-pyridin-4-yl-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 118293299
1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 50898684
3-piperidin-1-ylpropyl N-(4-phenoxyphenyl)carbamate
CID 11035624
1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388283

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
The IUPAC name of 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea (CID 11396908) is 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea.
What is the SMILES notation for 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
The canonical SMILES for 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea is O=C(NCc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1.
What is the InChIKey of 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
The InChIKey is SHSVOLDXXBHQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-27(28-19-21-8-12-25(13-9-21)34-24-6-2-1-3-7-24)30-23-11-10-22-20-29-32(26(22)18-23)17-16-31-14-4-5-15-31/h1-3,6-13,18,20H,4-5,14-17,19H2,(H2,28,30,33).
What are the key properties of 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea?
1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea has a molecular weight of 455.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenoxyphenyl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)indazol-6-yl]urea is sourced from PubChem (CID 11396908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).