1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea

C26H29N5O2 — CID 91566130

IUPAC1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea
SMILESCOc1cc(Nc2ccccc2)ccc1NC(=O)Nc1ccc2c(ccn2CC(C)(C)N)c1
InChIInChI=1S/C26H29N5O2/c1-26(2,27)17-31-14-13-18-15-20(10-12-23(18)31)29-25(32)30-22-11-9-21(16-24(22)33-3)28-19-7-5-4-6-8-19/h4-16,28H,17,27H2,1-3H3,(H2,29,30,32)
InChIKeySTYOIQNZDREIEQ-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.77
Rot. Bonds7

About 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea

1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea (PubChem CID 91566130) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea
PubChem CID91566130
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea
SMILESCOc1cc(Nc2ccccc2)ccc1NC(=O)Nc1ccc2c(ccn2CC(C)(C)N)c1
InChIInChI=1S/C26H29N5O2/c1-26(2,27)17-31-14-13-18-15-20(10-12-23(18)31)29-25(32)30-22-11-9-21(16-24(22)33-3)28-19-7-5-4-6-8-19/h4-16,28H,17,27H2,1-3H3,(H2,29,30,32)
InChIKeySTYOIQNZDREIEQ-UHFFFAOYSA-N
XLogP5.77
TPSA93.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-anilino-2-methoxyphenyl)-3-phenylurea
CID 110179401
1-(4-anilino-2-methoxyphenyl)-3-methylurea
CID 110178450
2-[5-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]indol-1-yl]acetic acid
CID 119235611
1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
CID 58703422
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687
1-(1-methylindol-5-yl)-3-phenylurea;hydrochloride
CID 45259292
N-(4-anilino-2-methoxyphenyl)adamantane-1-carboxamide
CID 110179453
1-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)indol-5-yl]urea
CID 58703424
1-(5-bromo-2-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)indol-5-yl]urea
CID 69498250
1-(3-amino-4-methoxyphenyl)-3-(2-methoxyphenyl)urea
CID 43602334
2-amino-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-methylpropanamide
CID 119321312
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea?
The IUPAC name of 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea (CID 91566130) is 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea?
The canonical SMILES for 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea is COc1cc(Nc2ccccc2)ccc1NC(=O)Nc1ccc2c(ccn2CC(C)(C)N)c1.
What is the InChIKey of 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea?
The InChIKey is STYOIQNZDREIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-26(2,27)17-31-14-13-18-15-20(10-12-23(18)31)29-25(32)30-22-11-9-21(16-24(22)33-3)28-19-7-5-4-6-8-19/h4-16,28H,17,27H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea?
1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea has a molecular weight of 443.55 g/mol, XLogP of 5.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-2-methylpropyl)indol-5-yl]-3-(4-anilino-2-methoxyphenyl)urea is sourced from PubChem (CID 91566130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).