[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate

C32H40N6O4 — CID 170760007

IUPAC[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate
SMILESCN1CCCC1Cc1c[nH]c2cccc(OC(=O)NCCNC(=O)Oc3cccc4[nH]cc(C[C@H]5CCCN5C)c34)c12
InChIInChI=1S/C32H40N6O4/c1-37-15-5-7-23(37)17-21-19-35-25-9-3-11-27(29(21)25)41-31(39)33-13-14-34-32(40)42-28-12-4-10-26-30(28)22(20-36-26)18-24-8-6-16-38(24)2/h3-4,9-12,19-20,23-24,35-36H,5-8,13-18H2,1-2H3,(H,33,39)(H,34,40)/t23-,24?/m1/s1
InChIKeyNDDHFEJCVAQGCB-MIHMCVIASA-N
MW572.71 g/mol
LogP4.80
Rot. Bonds9

About [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate

[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate (PubChem CID 170760007) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Name[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate
PubChem CID170760007
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Name[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate
SMILESCN1CCCC1Cc1c[nH]c2cccc(OC(=O)NCCNC(=O)Oc3cccc4[nH]cc(C[C@H]5CCCN5C)c34)c12
InChIInChI=1S/C32H40N6O4/c1-37-15-5-7-23(37)17-21-19-35-25-9-3-11-27(29(21)25)41-31(39)33-13-14-34-32(40)42-28-12-4-10-26-30(28)22(20-36-26)18-24-8-6-16-38(24)2/h3-4,9-12,19-20,23-24,35-36H,5-8,13-18H2,1-2H3,(H,33,39)(H,34,40)/t23-,24?/m1/s1
InChIKeyNDDHFEJCVAQGCB-MIHMCVIASA-N
XLogP4.80
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate
CID 170760018
4-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 170305481
(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine
CID 170760021
2-(4-methoxy-1H-indol-3-yl)-1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]ethanone
CID 136521359
3-(1H-indol-3-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanamide
CID 70159944
[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate
CID 156821027
[3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156821054
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
1-(2-methoxyphenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003773
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58172476
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl N-[2-(azetidin-1-yl)ethyl]carbamate
CID 167477048
3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-indole
CID 163470216

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate?
The IUPAC name of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate (CID 170760007) is [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate is CN1CCCC1Cc1c[nH]c2cccc(OC(=O)NCCNC(=O)Oc3cccc4[nH]cc(C[C@H]5CCCN5C)c34)c12.
What is the InChIKey of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate?
The InChIKey is NDDHFEJCVAQGCB-MIHMCVIASA-N. The full InChI is InChI=1S/C32H40N6O4/c1-37-15-5-7-23(37)17-21-19-35-25-9-3-11-27(29(21)25)41-31(39)33-13-14-34-32(40)42-28-12-4-10-26-30(28)22(20-36-26)18-24-8-6-16-38(24)2/h3-4,9-12,19-20,23-24,35-36H,5-8,13-18H2,1-2H3,(H,33,39)(H,34,40)/t23-,24?/m1/s1.
What are the key properties of [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate?
[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate has a molecular weight of 572.71 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 170760007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).