(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

C25H28ClN3O3 — CID 100937900

IUPAC(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
SMILESCOc1ccc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(O)c2[nH]c(C)c(CN(C)C)c32)cc1
InChIInChI=1S/C25H28ClN3O3/c1-15-19(14-28(2)3)24-23-17(12-26)13-29(20(23)11-21(30)25(24)27-15)22(31)10-7-16-5-8-18(32-4)9-6-16/h5-11,17,27,30H,12-14H2,1-4H3/b10-7+/t17-/m1/s1
InChIKeyCOQMFVUJYYAOQT-PYUISTEWSA-N
MW453.97 g/mol
LogP4.63
Rot. Bonds6

About (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

(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 (PubChem CID 100937900) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100937900
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name(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
SMILESCOc1ccc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(O)c2[nH]c(C)c(CN(C)C)c32)cc1
InChIInChI=1S/C25H28ClN3O3/c1-15-19(14-28(2)3)24-23-17(12-26)13-29(20(23)11-21(30)25(24)27-15)22(31)10-7-16-5-8-18(32-4)9-6-16/h5-11,17,27,30H,12-14H2,1-4H3/b10-7+/t17-/m1/s1
InChIKeyCOQMFVUJYYAOQT-PYUISTEWSA-N
XLogP4.63
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10222287
[1-(chloromethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]azanium
CID 147947071
(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one
CID 46240716
(E)-1-[1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 10114945
(E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5470144
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
(8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitroso-1-benzofuran-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbaldehyde
CID 88894326
8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
CID 122213229
(E)-3-[5-[2-(4-aminophenyl)-2-oxoethyl]-1H-indol-2-yl]-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-[5-[2-(4-hydroxyphenyl)-2-oxoethyl]-1H-indol-2-yl]prop-2-en-1-one;(E)-1-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)prop-2-en-1-one
CID 157157090
[1-(chloromethyl)-5-hydroxy-8-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1-benzoselenophen-2-yl)methanone
CID 71542121
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 6519103
[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 76720673

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(O)c2[nH]c(C)c(CN(C)C)c32)cc1.
What is the InChIKey of (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?
The InChIKey is COQMFVUJYYAOQT-PYUISTEWSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-15-19(14-28(2)3)24-23-17(12-26)13-29(20(23)11-21(30)25(24)27-15)22(31)10-7-16-5-8-18(32-4)9-6-16/h5-11,17,27,30H,12-14H2,1-4H3/b10-7+/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.97 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100937900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).