2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione

C27H19ClN2O3 — CID 147193150

IUPAC2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1ccc2[nH]ccc2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H19ClN2O3/c28-24-25(27(33)21-4-2-1-3-20(21)26(24)32)30-15-16-5-8-18(9-6-16)23(31)14-17-7-10-22-19(13-17)11-12-29-22/h1-13,29-30H,14-15H2
InChIKeyCBVJXVSMMZLEPN-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.21
Rot. Bonds6

About 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione

2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione (PubChem CID 147193150) has the molecular formula C27H19ClN2O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
PubChem CID147193150
Molecular FormulaC27H19ClN2O3
Molecular Weight454.91 g/mol
Exact Mass454.11
IUPAC Name2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1ccc2[nH]ccc2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H19ClN2O3/c28-24-25(27(33)21-4-2-1-3-20(21)26(24)32)30-15-16-5-8-18(9-6-16)23(31)14-17-7-10-22-19(13-17)11-12-29-22/h1-13,29-30H,14-15H2
InChIKeyCBVJXVSMMZLEPN-UHFFFAOYSA-N
XLogP5.21
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 148721786
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
CID 126485536
1-(2-bromophenyl)-2-(1H-indol-5-yl)ethanone
CID 158169595
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide
CID 126485549
4-[(1H-indol-5-ylamino)methyl]-N-methylbenzamide
CID 60985220
methyl 2-(1H-indol-5-yl)acetate
CID 43831379
4-[[(3-chloro-1,4-dihydroxy-1,4-dihydronaphthalen-2-yl)amino]methyl]-N-(1H-indol-5-yl)benzamide
CID 175350326
methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate
CID 118070071
2-chloro-5-(1H-indol-5-ylmethylamino)benzamide
CID 102909673
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide
CID 71205253
N-hydroxy-2-[3-(1H-indol-5-ylmethylamino)phenyl]-2-phenylacetamide
CID 87443775
(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide
CID 118150418

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione (CID 147193150) is 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione is O=C(Cc1ccc2[nH]ccc2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The InChIKey is CBVJXVSMMZLEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O3/c28-24-25(27(33)21-4-2-1-3-20(21)26(24)32)30-15-16-5-8-18(9-6-16)23(31)14-17-7-10-22-19(13-17)11-12-29-22/h1-13,29-30H,14-15H2.
What are the key properties of 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione has a molecular weight of 454.91 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 147193150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).