(8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid

C30H32ClN5O8 — CID 89203390

IUPAC(8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid
SMILESCc1[nH]c2c(OC(=O)N(C)CC(N)=O)cc3c(c2c1C(=O)O)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2o1
InChIInChI=1S/C30H32ClN5O8/c1-15-24(29(39)40)26-25-17(12-31)13-36(19(25)11-21(27(26)33-15)44-30(41)35(4)14-23(32)37)28(38)22-10-16-9-18(5-6-20(16)43-22)42-8-7-34(2)3/h5-6,9-11,17,33H,7-8,12-14H2,1-4H3,(H2,32,37)(H,39,40)/t17-/m1/s1
InChIKeyLJFXERNDFAMIPC-QGZVFWFLSA-N
MW626.07 g/mol
LogP3.76
Rot. Bonds10

About (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid

(8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid (PubChem CID 89203390) has the molecular formula C30H32ClN5O8 and a molecular weight of 626.07 g/mol. Its IUPAC name is (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid.

Molecular Properties

Compound Name(8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid
PubChem CID89203390
Molecular FormulaC30H32ClN5O8
Molecular Weight626.07 g/mol
Exact Mass625.19
IUPAC Name(8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid
SMILESCc1[nH]c2c(OC(=O)N(C)CC(N)=O)cc3c(c2c1C(=O)O)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2o1
InChIInChI=1S/C30H32ClN5O8/c1-15-24(29(39)40)26-25-17(12-31)13-36(19(25)11-21(27(26)33-15)44-30(41)35(4)14-23(32)37)28(38)22-10-16-9-18(5-6-20(16)43-22)42-8-7-34(2)3/h5-6,9-11,17,33H,7-8,12-14H2,1-4H3,(H2,32,37)(H,39,40)/t17-/m1/s1
InChIKeyLJFXERNDFAMIPC-QGZVFWFLSA-N
XLogP3.76
TPSA171.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.07
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
The IUPAC name of (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid (CID 89203390) is (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid.
What is the SMILES notation for (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
The canonical SMILES for (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid is Cc1[nH]c2c(OC(=O)N(C)CC(N)=O)cc3c(c2c1C(=O)O)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2o1.
What is the InChIKey of (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
The InChIKey is LJFXERNDFAMIPC-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H32ClN5O8/c1-15-24(29(39)40)26-25-17(12-31)13-36(19(25)11-21(27(26)33-15)44-30(41)35(4)14-23(32)37)28(38)22-10-16-9-18(5-6-20(16)43-22)42-8-7-34(2)3/h5-6,9-11,17,33H,7-8,12-14H2,1-4H3,(H2,32,37)(H,39,40)/t17-/m1/s1.
What are the key properties of (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
(8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid has a molecular weight of 626.07 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-4-[(2-amino-2-oxoethyl)-methylcarbamoyl]oxy-8-(chloromethyl)-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid is sourced from PubChem (CID 89203390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).