[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane

C32H41ClN4O6 — CID 177228795

IUPAC[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane
SMILESCCl.Cc1cccc2c(O)cc3c(c12)CCN3C(=O)c1cc2cc(OCCN(C)CCOCCOCCON)ccc2[nH]1
InChIInChI=1S/C31H38N4O6.CH3Cl/c1-21-4-3-5-25-29(36)20-28-24(30(21)25)8-9-35(28)31(37)27-19-22-18-23(6-7-26(22)33-27)40-13-11-34(2)10-12-38-14-15-39-16-17-41-32;1-2/h3-7,18-20,33,36H,8-17,32H2,1-2H3;1H3
InChIKeyRXURNEMOPRFJQG-UHFFFAOYSA-N
MW613.15 g/mol
LogP4.63
Rot. Bonds14

About [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane

[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane (PubChem CID 177228795) has the molecular formula C32H41ClN4O6 and a molecular weight of 613.15 g/mol. Its IUPAC name is [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane.

Molecular Properties

Compound Name[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane
PubChem CID177228795
Molecular FormulaC32H41ClN4O6
Molecular Weight613.15 g/mol
Exact Mass612.27
IUPAC Name[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane
SMILESCCl.Cc1cccc2c(O)cc3c(c12)CCN3C(=O)c1cc2cc(OCCN(C)CCOCCOCCON)ccc2[nH]1
InChIInChI=1S/C31H38N4O6.CH3Cl/c1-21-4-3-5-25-29(36)20-28-24(30(21)25)8-9-35(28)31(37)27-19-22-18-23(6-7-26(22)33-27)40-13-11-34(2)10-12-38-14-15-39-16-17-41-32;1-2/h3-7,18-20,33,36H,8-17,32H2,1-2H3;1H3
InChIKeyRXURNEMOPRFJQG-UHFFFAOYSA-N
XLogP4.63
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.15
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
(13S)-11-[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indole-2-carbonyl]-3-methyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 177228731
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
CID 71170206
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
N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
CID 76778791
[4-hydroxy-2-(morpholine-4-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5-propoxy-1H-indol-2-yl)methanone
CID 134275541
methyl 5-hydroxy-3-(5-methoxy-1H-indole-2-carbonyl)-1,2-dihydropyrrolo[3,2-f]quinoline-8-carboxylate
CID 142095448
[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone
CID 130351601
[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone;methanol;2-methylsulfanylpyridine
CID 144895313
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-(2-hydroxyethoxy)-6-methoxy-1H-indol-2-yl]methanone
CID 144807026
1-[2-[(1S)-5-hydroxy-1-(2-iodoethyl)-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]ethanone
CID 134285525
2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
CID 58408607

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane?
The IUPAC name of [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane (CID 177228795) is [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane.
What is the SMILES notation for [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane?
The canonical SMILES for [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane is CCl.Cc1cccc2c(O)cc3c(c12)CCN3C(=O)c1cc2cc(OCCN(C)CCOCCOCCON)ccc2[nH]1.
What is the InChIKey of [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane?
The InChIKey is RXURNEMOPRFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6.CH3Cl/c1-21-4-3-5-25-29(36)20-28-24(30(21)25)8-9-35(28)31(37)27-19-22-18-23(6-7-26(22)33-27)40-13-11-34(2)10-12-38-14-15-39-16-17-41-32;1-2/h3-7,18-20,33,36H,8-17,32H2,1-2H3;1H3.
What are the key properties of [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane?
[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane has a molecular weight of 613.15 g/mol, XLogP of 4.63, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane is sourced from PubChem (CID 177228795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).