1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea

C27H29N5O3 — CID 11454231

IUPAC1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CCC[C@H]3CO)cc2c1
InChIInChI=1S/C27H29N5O3/c33-19-23-5-4-14-31(23)15-16-32-18-20-17-22(10-13-26(20)30-32)29-27(34)28-21-8-11-25(12-9-21)35-24-6-2-1-3-7-24/h1-3,6-13,17-18,23,33H,4-5,14-16,19H2,(H2,28,29,34)/t23-/m0/s1
InChIKeyFEBVQAPXWJDNJA-QHCPKHFHSA-N
MW471.56 g/mol
LogP4.93
Rot. Bonds8

About 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea

1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 11454231) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
PubChem CID11454231
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CCC[C@H]3CO)cc2c1
InChIInChI=1S/C27H29N5O3/c33-19-23-5-4-14-31(23)15-16-32-18-20-17-22(10-13-26(20)30-32)29-27(34)28-21-8-11-25(12-9-21)35-24-6-2-1-3-7-24/h1-3,6-13,17-18,23,33H,4-5,14-16,19H2,(H2,28,29,34)/t23-/m0/s1
InChIKeyFEBVQAPXWJDNJA-QHCPKHFHSA-N
XLogP4.93
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[2-(4-hydroxypiperidin-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
CID 11248433
1-[2-[3-(2-methylpyrrolidin-1-yl)propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea
CID 11178867
1-[2-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]indazol-6-yl]-3-(4-phenoxyphenyl)urea
CID 11249049
1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 4577634
1-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-(6-phenoxy-3-pyridinyl)urea
CID 97454834
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
[(2S)-1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 42244283
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-pyridin-3-yloxyphenyl)urea
CID 124755518
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 78942403
1-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-3-(4-phenoxyphenyl)urea
CID 12972944
N-(4-benzoylphenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 22447957
1-[1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea
CID 11259634

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea (CID 11454231) is 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CCC[C@H]3CO)cc2c1.
What is the InChIKey of 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is FEBVQAPXWJDNJA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N5O3/c33-19-23-5-4-14-31(23)15-16-32-18-20-17-22(10-13-26(20)30-32)29-27(34)28-21-8-11-25(12-9-21)35-24-6-2-1-3-7-24/h1-3,6-13,17-18,23,33H,4-5,14-16,19H2,(H2,28,29,34)/t23-/m0/s1.
What are the key properties of 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea?
1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 471.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11454231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).