1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H20F3N5O2 — CID 24816435

IUPAC1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-
InChIKeyJCRUDKWPDBIGME-UCQKPKSFSA-N
MW503.48 g/mol
LogP6.91
Rot. Bonds5

About 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24816435) has the molecular formula C27H20F3N5O2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID24816435
Molecular FormulaC27H20F3N5O2
Molecular Weight503.48 g/mol
Exact Mass503.16
IUPAC Name1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-
InChIKeyJCRUDKWPDBIGME-UCQKPKSFSA-N
XLogP6.91
TPSA98.05 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Gnf-5837
CID 59397065
BX-517
CID 11161844
[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-5-yl]urea
CID 11311693
[(3Z)-2-oxo-3-{[4-(pyridin-3-yl)-1H-pyrrol-2-yl]methylidene}-2,3-dihydro-1H-indol-5-yl]urea
CID 11588244
5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(pyridin-4-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 11750389
[(3Z)-2-oxo-3-[(4-phenyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-5-yl]urea
CID 23647594
3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)benzamide
CID 23647602
N-[3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)phenyl]acetamide
CID 23647603
[(3Z)-3-({4-[3-(aminomethyl)phenyl]-1H-pyrrol-2-yl}methylidene)-2-oxo-2,3-dihydro-1H-indol-5-yl]urea
CID 23647604
(Z)-1-(2-oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihydro-1H-indol-6-yl)-3-phenyl-urea
CID 46182735
3-(1H-indol-3-yl)-4-[5-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 150773469
[(3Z)-3-{1-[4-(aminomethyl)-1H-pyrrol-2-yl]ethylidene}-2-oxo-2,3-dihydro-1H-indol-5-yl]urea
CID 11151075

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 24816435) is 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JCRUDKWPDBIGME-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-.
What are the key properties of 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 503.48 g/mol, XLogP of 6.91, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24816435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).