[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

C37H32Cl2N4O5 — CID 118261664

IUPAC[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESC=C(C)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc(C(=O)N2CC(CCl)c3c2cc(OC(C)=O)c2ccccc32)nn1C
InChIInChI=1S/C37H32Cl2N4O5/c1-20(2)47-32-14-30-35(26-11-7-5-9-24(26)32)23(17-39)19-43(30)37(46)31-13-28(40-41(31)4)36(45)42-18-22(16-38)34-27-12-8-6-10-25(27)33(15-29(34)42)48-21(3)44/h5-15,22-23H,1,16-19H2,2-4H3
InChIKeyGQQHJBFWBLKXBW-UHFFFAOYSA-N
MW683.59 g/mol
LogP7.53
Rot. Bonds7

About [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 118261664) has the molecular formula C37H32Cl2N4O5 and a molecular weight of 683.59 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

Compound Name[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
PubChem CID118261664
Molecular FormulaC37H32Cl2N4O5
Molecular Weight683.59 g/mol
Exact Mass682.17
IUPAC Name[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESC=C(C)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc(C(=O)N2CC(CCl)c3c2cc(OC(C)=O)c2ccccc32)nn1C
InChIInChI=1S/C37H32Cl2N4O5/c1-20(2)47-32-14-30-35(26-11-7-5-9-24(26)32)23(17-39)19-43(30)37(46)31-13-28(40-41(31)4)36(45)42-18-22(16-38)34-27-12-8-6-10-25(27)33(15-29(34)42)48-21(3)44/h5-15,22-23H,1,16-19H2,2-4H3
InChIKeyGQQHJBFWBLKXBW-UHFFFAOYSA-N
XLogP7.53
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.59
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The IUPAC name of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 118261664) is [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.
What is the SMILES notation for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The canonical SMILES for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is C=C(C)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc(C(=O)N2CC(CCl)c3c2cc(OC(C)=O)c2ccccc32)nn1C.
What is the InChIKey of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The InChIKey is GQQHJBFWBLKXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Cl2N4O5/c1-20(2)47-32-14-30-35(26-11-7-5-9-24(26)32)23(17-39)19-43(30)37(46)31-13-28(40-41(31)4)36(45)42-18-22(16-38)34-27-12-8-6-10-25(27)33(15-29(34)42)48-21(3)44/h5-15,22-23H,1,16-19H2,2-4H3.
What are the key properties of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 683.59 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 118261664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).