(5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone

C20H15Cl2N3O — CID 71817336

IUPAC(5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone
SMILESO=C(c1cc2cc(Cl)ccc2[nH]1)N1CC(CCl)c2c1ccc1[nH]ccc21
InChIInChI=1S/C20H15Cl2N3O/c21-9-12-10-25(18-4-3-16-14(19(12)18)5-6-23-16)20(26)17-8-11-7-13(22)1-2-15(11)24-17/h1-8,12,23-24H,9-10H2
InChIKeyVZPWDHJYPPDQTA-UHFFFAOYSA-N
MW384.27 g/mol
LogP5.29
Rot. Bonds2

About (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone

(5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone (PubChem CID 71817336) has the molecular formula C20H15Cl2N3O and a molecular weight of 384.27 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone
PubChem CID71817336
Molecular FormulaC20H15Cl2N3O
Molecular Weight384.27 g/mol
Exact Mass383.06
IUPAC Name(5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone
SMILESO=C(c1cc2cc(Cl)ccc2[nH]1)N1CC(CCl)c2c1ccc1[nH]ccc21
InChIInChI=1S/C20H15Cl2N3O/c21-9-12-10-25(18-4-3-16-14(19(12)18)5-6-23-16)20(26)17-8-11-7-13(22)1-2-15(11)24-17/h1-8,12,23-24H,9-10H2
InChIKeyVZPWDHJYPPDQTA-UHFFFAOYSA-N
XLogP5.29
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone (CID 71817336) is (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone is O=C(c1cc2cc(Cl)ccc2[nH]1)N1CC(CCl)c2c1ccc1[nH]ccc21.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone?
The InChIKey is VZPWDHJYPPDQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O/c21-9-12-10-25(18-4-3-16-14(19(12)18)5-6-23-16)20(26)17-8-11-7-13(22)1-2-15(11)24-17/h1-8,12,23-24H,9-10H2.
What are the key properties of (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone?
(5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone has a molecular weight of 384.27 g/mol, XLogP of 5.29, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[8-(chloromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]methanone is sourced from PubChem (CID 71817336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).