2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C30H30ClN5O2 — CID 3098276

IUPAC2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C30H30ClN5O2/c1-4-36(5-2)23-16-14-21(15-17-23)18-27(33-29(37)25-11-6-8-12-26(25)31)30(38)34-32-19-22-20-35(3)28-13-9-7-10-24(22)28/h6-20H,4-5H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyIEUYBYOTRZSCQE-UHFFFAOYSA-N
MW528.06 g/mol
LogP5.60
Rot. Bonds9

About 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3098276) has the molecular formula C30H30ClN5O2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3098276
Molecular FormulaC30H30ClN5O2
Molecular Weight528.06 g/mol
Exact Mass527.21
IUPAC Name2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C30H30ClN5O2/c1-4-36(5-2)23-16-14-21(15-17-23)18-27(33-29(37)25-11-6-8-12-26(25)31)30(38)34-32-19-22-20-35(3)28-13-9-7-10-24(22)28/h6-20H,4-5H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyIEUYBYOTRZSCQE-UHFFFAOYSA-N
XLogP5.60
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.06
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 6073997
2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129439250
2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5003269
2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7000284
2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
CID 23476934
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4541540
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 3128073
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2882184
[4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3732500
2-chloro-N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137195360
2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5190656
N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135821395

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3098276) is 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2cn(C)c3ccccc23)cc1.
What is the InChIKey of 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IEUYBYOTRZSCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O2/c1-4-36(5-2)23-16-14-21(15-17-23)18-27(33-29(37)25-11-6-8-12-26(25)31)30(38)34-32-19-22-20-35(3)28-13-9-7-10-24(22)28/h6-20H,4-5H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 528.06 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3098276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).