ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C25H25ClN4O6 — CID 142190468

IUPACethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCC.COC(=O)c1c(C)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C23H19ClN4O6.C2H6/c1-10-18(23(31)34-2)20-19-12(8-24)9-27(16(19)7-17(29)21(20)25-10)22(30)15-6-11-5-13(28(32)33)3-4-14(11)26-15;1-2/h3-7,12,25-26,29H,8-9H2,1-2H3;1-2H3/t12-;/m1./s1
InChIKeyNROWDFBBVSVDTN-UTONKHPSSA-N
MW512.95 g/mol
LogP5.37
Rot. Bonds4

About ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 142190468) has the molecular formula C25H25ClN4O6 and a molecular weight of 512.95 g/mol. Its IUPAC name is ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID142190468
Molecular FormulaC25H25ClN4O6
Molecular Weight512.95 g/mol
Exact Mass512.15
IUPAC Nameethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCC.COC(=O)c1c(C)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C23H19ClN4O6.C2H6/c1-10-18(23(31)34-2)20-19-12(8-24)9-27(16(19)7-17(29)21(20)25-10)22(30)15-6-11-5-13(28(32)33)3-4-14(11)26-15;1-2/h3-7,12,25-26,29H,8-9H2,1-2H3;1-2H3/t12-;/m1./s1
InChIKeyNROWDFBBVSVDTN-UTONKHPSSA-N
XLogP5.37
TPSA141.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 142190468) is ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is CC.COC(=O)c1c(C)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is NROWDFBBVSVDTN-UTONKHPSSA-N. The full InChI is InChI=1S/C23H19ClN4O6.C2H6/c1-10-18(23(31)34-2)20-19-12(8-24)9-27(16(19)7-17(29)21(20)25-10)22(30)15-6-11-5-13(28(32)33)3-4-14(11)26-15;1-2/h3-7,12,25-26,29H,8-9H2,1-2H3;1-2H3/t12-;/m1./s1.
What are the key properties of ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 512.95 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 142190468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).