1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea

C23H20N4O2 — CID 165416001

IUPAC1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1)NC1CC1
InChIInChI=1S/C23H20N4O2/c28-22-20(13-18-2-1-11-24-18)19-10-5-15(12-21(19)27-22)14-3-6-16(7-4-14)25-23(29)26-17-8-9-17/h1-7,10-13,17,24H,8-9H2,(H,27,28)(H2,25,26,29)/b20-13-
InChIKeyUMNQDFZYJWXMMB-MOSHPQCFSA-N
MW384.44 g/mol
LogP4.46
Rot. Bonds4

About 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea

1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea (PubChem CID 165416001) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea
PubChem CID165416001
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1)NC1CC1
InChIInChI=1S/C23H20N4O2/c28-22-20(13-18-2-1-11-24-18)19-10-5-15(12-21(19)27-22)14-3-6-16(7-4-14)25-23(29)26-17-8-9-17/h1-7,10-13,17,24H,8-9H2,(H,27,28)(H2,25,26,29)/b20-13-
InChIKeyUMNQDFZYJWXMMB-MOSHPQCFSA-N
XLogP4.46
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 59397203
1-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 59397078
1-(4-chlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24962718
1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68706304
1-(3,4-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957586
1-[3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 24962357
1-(3-ethylphenyl)-3-[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 68709682
1-(2,5-dichlorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24959795
1-(2,5-difluorophenyl)-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 24957212
1-[3-cyano-5-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59397061
N-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 11541195

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea (CID 165416001) is 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea is O=C(Nc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea?
The InChIKey is UMNQDFZYJWXMMB-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H20N4O2/c28-22-20(13-18-2-1-11-24-18)19-10-5-15(12-21(19)27-22)14-3-6-16(7-4-14)25-23(29)26-17-8-9-17/h1-7,10-13,17,24H,8-9H2,(H,27,28)(H2,25,26,29)/b20-13-.
What are the key properties of 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea?
1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea has a molecular weight of 384.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]urea is sourced from PubChem (CID 165416001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).