1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane

C28H44ClN5O2 — CID 143900115

IUPAC1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane
SMILESCC.COc1cc2c(cc1NCN(C)C[C@H](Cl)C(C)Nc1ccccc1C)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C26H38ClN5O2.C2H6/c1-18-9-7-8-10-22(18)29-19(2)21(27)15-31(5)17-28-23-14-24-20(13-25(23)34-6)11-12-32(24)26(33)16-30(3)4;1-2/h7-10,13-14,19,21,28-29H,11-12,15-17H2,1-6H3;1-2H3/t19?,21-;/m0./s1
InChIKeyGMSCKOOFSLYQKC-ANQAEFHNSA-N
MW518.15 g/mol
LogP4.89
Rot. Bonds11

About 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane

1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane (PubChem CID 143900115) has the molecular formula C28H44ClN5O2 and a molecular weight of 518.15 g/mol. Its IUPAC name is 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane.

Molecular Properties

Compound Name1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane
PubChem CID143900115
Molecular FormulaC28H44ClN5O2
Molecular Weight518.15 g/mol
Exact Mass517.32
IUPAC Name1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane
SMILESCC.COc1cc2c(cc1NCN(C)C[C@H](Cl)C(C)Nc1ccccc1C)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C26H38ClN5O2.C2H6/c1-18-9-7-8-10-22(18)29-19(2)21(27)15-31(5)17-28-23-14-24-20(13-25(23)34-6)11-12-32(24)26(33)16-30(3)4;1-2/h7-10,13-14,19,21,28-29H,11-12,15-17H2,1-6H3;1-2H3/t19?,21-;/m0./s1
InChIKeyGMSCKOOFSLYQKC-ANQAEFHNSA-N
XLogP4.89
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.15
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane?
The IUPAC name of 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane (CID 143900115) is 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane.
What is the SMILES notation for 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane?
The canonical SMILES for 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane is CC.COc1cc2c(cc1NCN(C)C[C@H](Cl)C(C)Nc1ccccc1C)N(C(=O)CN(C)C)CC2.
What is the InChIKey of 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane?
The InChIKey is GMSCKOOFSLYQKC-ANQAEFHNSA-N. The full InChI is InChI=1S/C26H38ClN5O2.C2H6/c1-18-9-7-8-10-22(18)29-19(2)21(27)15-31(5)17-28-23-14-24-20(13-25(23)34-6)11-12-32(24)26(33)16-30(3)4;1-2/h7-10,13-14,19,21,28-29H,11-12,15-17H2,1-6H3;1-2H3/t19?,21-;/m0./s1.
What are the key properties of 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane?
1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane has a molecular weight of 518.15 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;ethane is sourced from PubChem (CID 143900115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).