1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone

C28H27ClN4O5 — CID 11504752

IUPAC1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone
SMILESCC(=O)c1ccc2c([N+](=O)[O-])cc3c(c2c1)C(CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1
InChIInChI=1S/C28H27ClN4O5/c1-16(34)17-4-6-21-22(11-17)27-19(14-29)15-32(26(27)13-25(21)33(36)37)28(35)24-12-18-10-20(5-7-23(18)30-24)38-9-8-31(2)3/h4-7,10-13,19,30H,8-9,14-15H2,1-3H3
InChIKeyHBUGUFVSORQDFD-UHFFFAOYSA-N
MW535.00 g/mol
LogP5.36
Rot. Bonds8

About 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone

1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone (PubChem CID 11504752) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone.

Molecular Properties

Compound Name1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone
PubChem CID11504752
Molecular FormulaC28H27ClN4O5
Molecular Weight535.00 g/mol
Exact Mass534.17
IUPAC Name1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone
SMILESCC(=O)c1ccc2c([N+](=O)[O-])cc3c(c2c1)C(CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1
InChIInChI=1S/C28H27ClN4O5/c1-16(34)17-4-6-21-22(11-17)27-19(14-29)15-32(26(27)13-25(21)33(36)37)28(35)24-12-18-10-20(5-7-23(18)30-24)38-9-8-31(2)3/h4-7,10-13,19,30H,8-9,14-15H2,1-3H3
InChIKeyHBUGUFVSORQDFD-UHFFFAOYSA-N
XLogP5.36
TPSA108.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone?
The IUPAC name of 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone (CID 11504752) is 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone.
What is the SMILES notation for 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone?
The canonical SMILES for 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone is CC(=O)c1ccc2c([N+](=O)[O-])cc3c(c2c1)C(CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1.
What is the InChIKey of 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone?
The InChIKey is HBUGUFVSORQDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-16(34)17-4-6-21-22(11-17)27-19(14-29)15-32(26(27)13-25(21)33(36)37)28(35)24-12-18-10-20(5-7-23(18)30-24)38-9-8-31(2)3/h4-7,10-13,19,30H,8-9,14-15H2,1-3H3.
What are the key properties of 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone?
1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone has a molecular weight of 535.00 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indol-8-yl]ethanone is sourced from PubChem (CID 11504752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).