methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C50H45ClN4O11 — CID 159803821

IUPACmethyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC#CCOc1ccc2[nH]c3c(c2c1)CC(C(=O)OC)N(C(=O)CCl)C3c1ccc(C(=O)OC)cc1.C=CC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H23ClN2O6.C24H22N2O5/c1-4-11-35-17-9-10-20-18(12-17)19-13-21(26(32)34-3)29(22(30)14-27)24(23(19)28-20)15-5-7-16(8-6-15)25(31)33-2;1-4-20(27)26-19(24(29)31-3)13-17-16-7-5-6-8-18(16)25-21(17)22(26)14-9-11-15(12-10-14)23(28)30-2/h1,5-10,12,21,24,28H,11,13-14H2,2-3H3;4-12,19,22,25H,1,13H2,2-3H3
InChIKeyNKDBUTWXRPPLLG-UHFFFAOYSA-N
MW913.38 g/mol
LogP6.38
Rot. Bonds10

About methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 159803821) has the molecular formula C50H45ClN4O11 and a molecular weight of 913.38 g/mol. Its IUPAC name is methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID159803821
Molecular FormulaC50H45ClN4O11
Molecular Weight913.38 g/mol
Exact Mass912.28
IUPAC Namemethyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESC#CCOc1ccc2[nH]c3c(c2c1)CC(C(=O)OC)N(C(=O)CCl)C3c1ccc(C(=O)OC)cc1.C=CC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H23ClN2O6.C24H22N2O5/c1-4-11-35-17-9-10-20-18(12-17)19-13-21(26(32)34-3)29(22(30)14-27)24(23(19)28-20)15-5-7-16(8-6-15)25(31)33-2;1-4-20(27)26-19(24(29)31-3)13-17-16-7-5-6-8-18(16)25-21(17)22(26)14-9-11-15(12-10-14)23(28)30-2/h1,5-10,12,21,24,28H,11,13-14H2,2-3H3;4-12,19,22,25H,1,13H2,2-3H3
InChIKeyNKDBUTWXRPPLLG-UHFFFAOYSA-N
XLogP6.38
TPSA186.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.38
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

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CID 4921
(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
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(S)-methyl 7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoate
CID 11599797
methyl 5-amino-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-carboxylate
CID 44550852
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(morpholin-4-ylmethyl)piperazin-2-one
CID 122600448
(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462
(6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600556
(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one
CID 122600566
(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one
CID 122600580
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one
CID 122600598
(6S)-6-benzyl-1-[[3-(cyclopropylmethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600600
(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenylmethoxymethyl)piperazin-2-one
CID 122600603

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 159803821) is methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is C#CCOc1ccc2[nH]c3c(c2c1)CC(C(=O)OC)N(C(=O)CCl)C3c1ccc(C(=O)OC)cc1.C=CC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NKDBUTWXRPPLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O6.C24H22N2O5/c1-4-11-35-17-9-10-20-18(12-17)19-13-21(26(32)34-3)29(22(30)14-27)24(23(19)28-20)15-5-7-16(8-6-15)25(31)33-2;1-4-20(27)26-19(24(29)31-3)13-17-16-7-5-6-8-18(16)25-21(17)22(26)14-9-11-15(12-10-14)23(28)30-2/h1,5-10,12,21,24,28H,11,13-14H2,2-3H3;4-12,19,22,25H,1,13H2,2-3H3.
What are the key properties of methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 913.38 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-6-prop-2-ynoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl 1-(4-methoxycarbonylphenyl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 159803821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).