[(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C27H28ClN5O6 — CID 59046566

IUPAC[(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1cc2c(c3c(C)c(C)[nH]c13)[C@H](CCl)CN2C(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C27H28ClN5O6/c1-14-15(2)30-25-21(39-27(35)31(4)8-7-29-3)11-19-24(23(14)25)17(12-28)13-32(19)26(34)22-10-16-9-18(33(36)37)5-6-20(16)38-22/h5-6,9-11,17,29-30H,7-8,12-13H2,1-4H3/t17-/m1/s1
InChIKeyBKYIKEBVXHHCPN-QGZVFWFLSA-N
MW554.00 g/mol
LogP5.07
Rot. Bonds7

About [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 59046566) has the molecular formula C27H28ClN5O6 and a molecular weight of 554.00 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
PubChem CID59046566
Molecular FormulaC27H28ClN5O6
Molecular Weight554.00 g/mol
Exact Mass553.17
IUPAC Name[(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1cc2c(c3c(C)c(C)[nH]c13)[C@H](CCl)CN2C(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C27H28ClN5O6/c1-14-15(2)30-25-21(39-27(35)31(4)8-7-29-3)11-19-24(23(14)25)17(12-28)13-32(19)26(34)22-10-16-9-18(33(36)37)5-6-20(16)38-22/h5-6,9-11,17,29-30H,7-8,12-13H2,1-4H3/t17-/m1/s1
InChIKeyBKYIKEBVXHHCPN-QGZVFWFLSA-N
XLogP5.07
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.00
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 59046566) is [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1cc2c(c3c(C)c(C)[nH]c13)[C@H](CCl)CN2C(=O)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is BKYIKEBVXHHCPN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28ClN5O6/c1-14-15(2)30-25-21(39-27(35)31(4)8-7-29-3)11-19-24(23(14)25)17(12-28)13-32(19)26(34)22-10-16-9-18(33(36)37)5-6-20(16)38-22/h5-6,9-11,17,29-30H,7-8,12-13H2,1-4H3/t17-/m1/s1.
What are the key properties of [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
[(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 554.00 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(chloromethyl)-1,2-dimethyl-6-(5-nitro-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 59046566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).