methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C35H35BrN4O9 — CID 11803077

IUPACmethyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCCN(CC)c1cc(/C=C/C(=O)N2C[C@@H](CBr)c3c2cc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c2[nH]c(C)c(C(=O)OC)c32)ccc1OC
InChIInChI=1S/C35H35BrN4O9/c1-6-38(7-2)25-16-21(8-14-27(25)46-4)9-15-29(41)39-19-22(18-36)31-26(39)17-28(33-32(31)30(20(3)37-33)34(42)47-5)49-35(43)48-24-12-10-23(11-13-24)40(44)45/h8-17,22,37H,6-7,18-19H2,1-5H3/b15-9+/t22-/m1/s1
InChIKeyIWZXHGMOSAUAHN-YTIHOSAGSA-N
MW735.59 g/mol
LogP7.14
Rot. Bonds11

About methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 11803077) has the molecular formula C35H35BrN4O9 and a molecular weight of 735.59 g/mol. Its IUPAC name is methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID11803077
Molecular FormulaC35H35BrN4O9
Molecular Weight735.59 g/mol
Exact Mass734.16
IUPAC Namemethyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCCN(CC)c1cc(/C=C/C(=O)N2C[C@@H](CBr)c3c2cc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c2[nH]c(C)c(C(=O)OC)c32)ccc1OC
InChIInChI=1S/C35H35BrN4O9/c1-6-38(7-2)25-16-21(8-14-27(25)46-4)9-15-29(41)39-19-22(18-36)31-26(39)17-28(33-32(31)30(20(3)37-33)34(42)47-5)49-35(43)48-24-12-10-23(11-13-24)40(44)45/h8-17,22,37H,6-7,18-19H2,1-5H3/b15-9+/t22-/m1/s1
InChIKeyIWZXHGMOSAUAHN-YTIHOSAGSA-N
XLogP7.14
TPSA153.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.59
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 10604033
ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate
CID 122365383
(E)-1-[(8S)-8-(chloromethyl)-1-[(dimethylamino)methyl]-4-hydroxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 100937900
methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 100948717
[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate
CID 118254446
[(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
S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate
CID 10509372
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 51255877
methyl 8-(chloromethyl)-4-hydroxy-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 10842128
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
1-(chloromethyl)-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one
CID 91052808
[3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 144891934

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 11803077) is methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is CCN(CC)c1cc(/C=C/C(=O)N2C[C@@H](CBr)c3c2cc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c2[nH]c(C)c(C(=O)OC)c32)ccc1OC.
What is the InChIKey of methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is IWZXHGMOSAUAHN-YTIHOSAGSA-N. The full InChI is InChI=1S/C35H35BrN4O9/c1-6-38(7-2)25-16-21(8-14-27(25)46-4)9-15-29(41)39-19-22(18-36)31-26(39)17-28(33-32(31)30(20(3)37-33)34(42)47-5)49-35(43)48-24-12-10-23(11-13-24)40(44)45/h8-17,22,37H,6-7,18-19H2,1-5H3/b15-9+/t22-/m1/s1.
What are the key properties of methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 735.59 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(bromomethyl)-6-[(E)-3-[3-(diethylamino)-4-methoxyphenyl]prop-2-enoyl]-2-methyl-4-(4-nitrophenoxy)carbonyloxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 11803077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).