tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate

C31H35ClN4O4 — CID 122180011

IUPACtert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
SMILESCN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(NC(=O)OC(C)(C)C)c3ccccc43)cc2c1
InChIInChI=1S/C31H35ClN4O4/c1-31(2,3)40-30(38)34-25-16-27-28(23-9-7-6-8-22(23)25)20(17-32)18-36(27)29(37)26-15-19-14-21(10-11-24(19)33-26)39-13-12-35(4)5/h6-11,14-16,20,33H,12-13,17-18H2,1-5H3,(H,34,38)
InChIKeyMJJWWCYAIPMLHH-UHFFFAOYSA-N
MW563.10 g/mol
LogP6.59
Rot. Bonds7

About tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate

tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate (PubChem CID 122180011) has the molecular formula C31H35ClN4O4 and a molecular weight of 563.10 g/mol. Its IUPAC name is tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
PubChem CID122180011
Molecular FormulaC31H35ClN4O4
Molecular Weight563.10 g/mol
Exact Mass562.23
IUPAC Nametert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
SMILESCN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(NC(=O)OC(C)(C)C)c3ccccc43)cc2c1
InChIInChI=1S/C31H35ClN4O4/c1-31(2,3)40-30(38)34-25-16-27-28(23-9-7-6-8-22(23)25)20(17-32)18-36(27)29(37)26-15-19-14-21(10-11-24(19)33-26)39-13-12-35(4)5/h6-11,14-16,20,33H,12-13,17-18H2,1-5H3,(H,34,38)
InChIKeyMJJWWCYAIPMLHH-UHFFFAOYSA-N
XLogP6.59
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate (CID 122180011) is tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate is CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(NC(=O)OC(C)(C)C)c3ccccc43)cc2c1.
What is the InChIKey of tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate?
The InChIKey is MJJWWCYAIPMLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O4/c1-31(2,3)40-30(38)34-25-16-27-28(23-9-7-6-8-22(23)25)20(17-32)18-36(27)29(37)26-15-19-14-21(10-11-24(19)33-26)39-13-12-35(4)5/h6-11,14-16,20,33H,12-13,17-18H2,1-5H3,(H,34,38).
What are the key properties of tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate?
tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate has a molecular weight of 563.10 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate is sourced from PubChem (CID 122180011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).