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

C26H38ClN5O2 — CID 143900116

IUPAC1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone
SMILESCOc1cc2c(cc1NCN(C)C[C@H](Cl)C(C)Nc1ccccc1C)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C26H38ClN5O2/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/h7-10,13-14,19,21,28-29H,11-12,15-17H2,1-6H3/t19?,21-/m0/s1
InChIKeyMUBPZOXEYBWSSO-QWAKEFERSA-N
MW488.08 g/mol
LogP3.86
Rot. Bonds11

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

1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone (PubChem CID 143900116) has the molecular formula C26H38ClN5O2 and a molecular weight of 488.08 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.

Molecular Properties

Compound Name1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone
PubChem CID143900116
Molecular FormulaC26H38ClN5O2
Molecular Weight488.08 g/mol
Exact Mass487.27
IUPAC Name1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone
SMILESCOc1cc2c(cc1NCN(C)C[C@H](Cl)C(C)Nc1ccccc1C)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C26H38ClN5O2/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/h7-10,13-14,19,21,28-29H,11-12,15-17H2,1-6H3/t19?,21-/m0/s1
InChIKeyMUBPZOXEYBWSSO-QWAKEFERSA-N
XLogP3.86
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.08
LogP ≤ 53.86
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?
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 (CID 143900116) is 1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone.
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?
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 is 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?
The InChIKey is MUBPZOXEYBWSSO-QWAKEFERSA-N. The full InChI is InChI=1S/C26H38ClN5O2/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/h7-10,13-14,19,21,28-29H,11-12,15-17H2,1-6H3/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?
1-[6-[[[(2S)-2-chloro-3-(2-methylanilino)butyl]-methylamino]methylamino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 488.08 g/mol, XLogP of 3.86, 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 is sourced from PubChem (CID 143900116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).