3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C27H24ClN3O2 — CID 11561609

IUPAC3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCC(C)NCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C27H24ClN3O2/c1-15(2)29-13-16-8-9-17-10-11-21(28)23(19(17)12-16)25-24(26(32)30-27(25)33)20-14-31(3)22-7-5-4-6-18(20)22/h4-12,14-15,29H,13H2,1-3H3,(H,30,32,33)
InChIKeyHOWICUYRWBCICG-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.05
Rot. Bonds5

About 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 11561609) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID11561609
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCC(C)NCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C27H24ClN3O2/c1-15(2)29-13-16-8-9-17-10-11-21(28)23(19(17)12-16)25-24(26(32)30-27(25)33)20-14-31(3)22-7-5-4-6-18(20)22/h4-12,14-15,29H,13H2,1-3H3,(H,30,32,33)
InChIKeyHOWICUYRWBCICG-UHFFFAOYSA-N
XLogP5.05
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 11561609) is 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is CC(C)NCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1.
What is the InChIKey of 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is HOWICUYRWBCICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-15(2)29-13-16-8-9-17-10-11-21(28)23(19(17)12-16)25-24(26(32)30-27(25)33)20-14-31(3)22-7-5-4-6-18(20)22/h4-12,14-15,29H,13H2,1-3H3,(H,30,32,33).
What are the key properties of 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 457.96 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-7-[(propan-2-ylamino)methyl]naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 11561609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).