3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

C29H31BrCl2N4O2 — CID 57479130

IUPAC3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1(Cc1cccc(Cl)c1)Nc1cc(Br)ccc1CNCCCN1CCOCC1
InChIInChI=1S/C29H31BrCl2N4O2/c30-22-6-5-21(19-33-9-2-10-36-11-13-38-14-12-36)26(16-22)35-29(18-20-3-1-4-23(31)15-20)25-8-7-24(32)17-27(25)34-28(29)37/h1,3-8,15-17,33,35H,2,9-14,18-19H2,(H,34,37)
InChIKeyZRMKOPBJUSXHEM-UHFFFAOYSA-N
MW618.40 g/mol
LogP6.07
Rot. Bonds10

About 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (PubChem CID 57479130) has the molecular formula C29H31BrCl2N4O2 and a molecular weight of 618.40 g/mol. Its IUPAC name is 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
PubChem CID57479130
Molecular FormulaC29H31BrCl2N4O2
Molecular Weight618.40 g/mol
Exact Mass616.10
IUPAC Name3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1(Cc1cccc(Cl)c1)Nc1cc(Br)ccc1CNCCCN1CCOCC1
InChIInChI=1S/C29H31BrCl2N4O2/c30-22-6-5-21(19-33-9-2-10-36-11-13-38-14-12-36)26(16-22)35-29(18-20-3-1-4-23(31)15-20)25-8-7-24(32)17-27(25)34-28(29)37/h1,3-8,15-17,33,35H,2,9-14,18-19H2,(H,34,37)
InChIKeyZRMKOPBJUSXHEM-UHFFFAOYSA-N
XLogP6.07
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.40
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-2-[2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 66992001
N-[(3-chlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 2991571
3-[5-amino-2-(morpholine-4-carbonyl)anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 89067918
6-chloro-3-[(3-chlorophenyl)methyl]-3-[cyclohexyl(2-morpholin-4-ylethyl)amino]-1H-indol-2-one
CID 57479190
N-[(2,5-dichlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 65316209
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17289446
tert-butyl 2-[[4-bromo-2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]benzoyl]amino]propanoate
CID 66992197
6-chloro-3-[(3-chlorophenyl)methyl]-3-(3,4-difluoroanilino)-1H-indol-2-one
CID 24950436
3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 57479199
[1-[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-3-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 68561790
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 66538087
N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6457087

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The IUPAC name of 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (CID 57479130) is 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.
What is the SMILES notation for 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The canonical SMILES for 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2C1(Cc1cccc(Cl)c1)Nc1cc(Br)ccc1CNCCCN1CCOCC1.
What is the InChIKey of 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The InChIKey is ZRMKOPBJUSXHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrCl2N4O2/c30-22-6-5-21(19-33-9-2-10-36-11-13-38-14-12-36)26(16-22)35-29(18-20-3-1-4-23(31)15-20)25-8-7-24(32)17-27(25)34-28(29)37/h1,3-8,15-17,33,35H,2,9-14,18-19H2,(H,34,37).
What are the key properties of 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one has a molecular weight of 618.40 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(3-morpholin-4-ylpropylamino)methyl]anilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is sourced from PubChem (CID 57479130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).