2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone

C34H32ClN5O5 — CID 165071220

IUPAC2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone
SMILESCc1nc2c3c(cc(O)c2o1)N(C(=O)c1cc2cc(CC(=O)c4cc5cc(OCCN(C)C)ccc5[nH]4)ccc2[nH]1)CC3CCl
InChIInChI=1S/C34H32ClN5O5/c1-18-36-32-31-22(16-35)17-40(28(31)15-30(42)33(32)45-18)34(43)27-14-20-10-19(4-6-24(20)38-27)11-29(41)26-13-21-12-23(5-7-25(21)37-26)44-9-8-39(2)3/h4-7,10,12-15,22,37-38,42H,8-9,11,16-17H2,1-3H3
InChIKeyVJDMQASMAMBARG-UHFFFAOYSA-N
MW626.11 g/mol
LogP6.15
Rot. Bonds9

About 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone

2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone (PubChem CID 165071220) has the molecular formula C34H32ClN5O5 and a molecular weight of 626.11 g/mol. Its IUPAC name is 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone
PubChem CID165071220
Molecular FormulaC34H32ClN5O5
Molecular Weight626.11 g/mol
Exact Mass625.21
IUPAC Name2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone
SMILESCc1nc2c3c(cc(O)c2o1)N(C(=O)c1cc2cc(CC(=O)c4cc5cc(OCCN(C)C)ccc5[nH]4)ccc2[nH]1)CC3CCl
InChIInChI=1S/C34H32ClN5O5/c1-18-36-32-31-22(16-35)17-40(28(31)15-30(42)33(32)45-18)34(43)27-14-20-10-19(4-6-24(20)38-27)11-29(41)26-13-21-12-23(5-7-25(21)37-26)44-9-8-39(2)3/h4-7,10,12-15,22,37-38,42H,8-9,11,16-17H2,1-3H3
InChIKeyVJDMQASMAMBARG-UHFFFAOYSA-N
XLogP6.15
TPSA127.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.11
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone with MolForge

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Related Compounds

[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 76720673
tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 122180011
1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile
CID 11548090
2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
CID 58260014
tert-butyl 8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carboxylate;ethane
CID 154664747
CID 59303208
CID 59303208
[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 158467285
[(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone
CID 89440999
CID 59725619
CID 59725619
8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
CID 122213229
methyl 2-[2-[[2-[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl-methylamino]acetate
CID 149026326
[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride
CID 157282355

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone?
The IUPAC name of 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone (CID 165071220) is 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone.
What is the SMILES notation for 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone?
The canonical SMILES for 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone is Cc1nc2c3c(cc(O)c2o1)N(C(=O)c1cc2cc(CC(=O)c4cc5cc(OCCN(C)C)ccc5[nH]4)ccc2[nH]1)CC3CCl.
What is the InChIKey of 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone?
The InChIKey is VJDMQASMAMBARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN5O5/c1-18-36-32-31-22(16-35)17-40(28(31)15-30(42)33(32)45-18)34(43)27-14-20-10-19(4-6-24(20)38-27)11-29(41)26-13-21-12-23(5-7-25(21)37-26)44-9-8-39(2)3/h4-7,10,12-15,22,37-38,42H,8-9,11,16-17H2,1-3H3.
What are the key properties of 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone?
2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone has a molecular weight of 626.11 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone is sourced from PubChem (CID 165071220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).