ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate

C35H45N4O13PS — CID 57342366

IUPACditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate
SMILESCOc1cc2cc(C(=O)N3CC(CO)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(OC(C)(C)C)OC(C)(C)C)ccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C35H45N4O13PS/c1-34(2,3)51-53(44,52-35(4,5)6)50-13-12-36-54(45,46)22-10-11-23-24(16-22)26(39(42)43)17-27-29(23)21(19-40)18-38(27)33(41)25-14-20-15-28(47-7)31(48-8)32(49-9)30(20)37-25/h10-11,14-17,21,36-37,40H,12-13,18-19H2,1-9H3
InChIKeyLTRTUACQXVQNRZ-UHFFFAOYSA-N
MW792.80 g/mol
LogP6.02
Rot. Bonds14

About ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate

ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate (PubChem CID 57342366) has the molecular formula C35H45N4O13PS and a molecular weight of 792.80 g/mol. Its IUPAC name is ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate.

Molecular Properties

Compound Nameditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate
PubChem CID57342366
Molecular FormulaC35H45N4O13PS
Molecular Weight792.80 g/mol
Exact Mass792.24
IUPAC Nameditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate
SMILESCOc1cc2cc(C(=O)N3CC(CO)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(OC(C)(C)C)OC(C)(C)C)ccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C35H45N4O13PS/c1-34(2,3)51-53(44,52-35(4,5)6)50-13-12-36-54(45,46)22-10-11-23-24(16-22)26(39(42)43)17-27-29(23)21(19-40)18-38(27)33(41)25-14-20-15-28(47-7)31(48-8)32(49-9)30(20)37-25/h10-11,14-17,21,36-37,40H,12-13,18-19H2,1-9H3
InChIKeyLTRTUACQXVQNRZ-UHFFFAOYSA-N
XLogP6.02
TPSA218.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.80
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate 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 ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate?
The IUPAC name of ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate (CID 57342366) is ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate.
What is the SMILES notation for ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate?
The canonical SMILES for ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate is COc1cc2cc(C(=O)N3CC(CO)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(OC(C)(C)C)OC(C)(C)C)ccc43)[nH]c2c(OC)c1OC.
What is the InChIKey of ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate?
The InChIKey is LTRTUACQXVQNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N4O13PS/c1-34(2,3)51-53(44,52-35(4,5)6)50-13-12-36-54(45,46)22-10-11-23-24(16-22)26(39(42)43)17-27-29(23)21(19-40)18-38(27)33(41)25-14-20-15-28(47-7)31(48-8)32(49-9)30(20)37-25/h10-11,14-17,21,36-37,40H,12-13,18-19H2,1-9H3.
What are the key properties of ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate?
ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate has a molecular weight of 792.80 g/mol, XLogP of 6.02, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate is sourced from PubChem (CID 57342366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).