[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate

C38H46ClN5O5S2 — CID 175663484

IUPAC[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate
SMILESCN(CCSSCCN1CCOCC1)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(OCCCN3CCC3)ccc2[nH]1
InChIInChI=1S/C38H46ClN5O5S2/c1-41(15-20-50-51-21-16-43-13-18-47-19-14-43)38(46)49-35-24-34-36(31-7-3-2-6-30(31)35)28(25-39)26-44(34)37(45)33-23-27-22-29(8-9-32(27)40-33)48-17-5-12-42-10-4-11-42/h2-3,6-9,22-24,28,40H,4-5,10-21,25-26H2,1H3/t28-/m1/s1
InChIKeyKYGDWHRHPUYMMR-MUUNZHRXSA-N
MW752.40 g/mol
LogP6.92
Rot. Bonds15

About [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate

[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate (PubChem CID 175663484) has the molecular formula C38H46ClN5O5S2 and a molecular weight of 752.40 g/mol. Its IUPAC name is [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate
PubChem CID175663484
Molecular FormulaC38H46ClN5O5S2
Molecular Weight752.40 g/mol
Exact Mass751.26
IUPAC Name[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate
SMILESCN(CCSSCCN1CCOCC1)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(OCCCN3CCC3)ccc2[nH]1
InChIInChI=1S/C38H46ClN5O5S2/c1-41(15-20-50-51-21-16-43-13-18-47-19-14-43)38(46)49-35-24-34-36(31-7-3-2-6-30(31)35)28(25-39)26-44(34)37(45)33-23-27-22-29(8-9-32(27)40-33)48-17-5-12-42-10-4-11-42/h2-3,6-9,22-24,28,40H,4-5,10-21,25-26H2,1H3/t28-/m1/s1
InChIKeyKYGDWHRHPUYMMR-MUUNZHRXSA-N
XLogP6.92
TPSA90.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.40
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate?
The IUPAC name of [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate (CID 175663484) is [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate.
What is the SMILES notation for [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate?
The canonical SMILES for [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate is CN(CCSSCCN1CCOCC1)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1cc2cc(OCCCN3CCC3)ccc2[nH]1.
What is the InChIKey of [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate?
The InChIKey is KYGDWHRHPUYMMR-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H46ClN5O5S2/c1-41(15-20-50-51-21-16-43-13-18-47-19-14-43)38(46)49-35-24-34-36(31-7-3-2-6-30(31)35)28(25-39)26-44(34)37(45)33-23-27-22-29(8-9-32(27)40-33)48-17-5-12-42-10-4-11-42/h2-3,6-9,22-24,28,40H,4-5,10-21,25-26H2,1H3/t28-/m1/s1.
What are the key properties of [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate?
[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate has a molecular weight of 752.40 g/mol, XLogP of 6.92, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(2-morpholin-4-ylethyldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 175663484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).