[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide

C42H41N5O6 — CID 172959717

IUPAC[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
SMILESCOc1ccc(/C(C)=N/OC(C)=O)cc1OC1CCCC1.O=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H20N4O2.C16H21NO4/c31-25(21-15-18-9-4-5-12-20(18)27-21)29-24-26(32)30-14-13-17-10-6-11-19(23(17)30)22(28-24)16-7-2-1-3-8-16;1-11(17-21-12(2)18)13-8-9-15(19-3)16(10-13)20-14-6-4-5-7-14/h1-12,15,24,27H,13-14H2,(H,29,31);8-10,14H,4-7H2,1-3H3/b;17-11+/t24-;/m0./s1
InChIKeyGTIZZKBBSSAOQP-ODTWDJOXSA-N
MW711.82 g/mol
LogP6.97
Rot. Bonds8

About [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide

[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide (PubChem CID 172959717) has the molecular formula C42H41N5O6 and a molecular weight of 711.82 g/mol. Its IUPAC name is [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
PubChem CID172959717
Molecular FormulaC42H41N5O6
Molecular Weight711.82 g/mol
Exact Mass711.31
IUPAC Name[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
SMILESCOc1ccc(/C(C)=N/OC(C)=O)cc1OC1CCCC1.O=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H20N4O2.C16H21NO4/c31-25(21-15-18-9-4-5-12-20(18)27-21)29-24-26(32)30-14-13-17-10-6-11-19(23(17)30)22(28-24)16-7-2-1-3-8-16;1-11(17-21-12(2)18)13-8-9-15(19-3)16(10-13)20-14-6-4-5-7-14/h1-12,15,24,27H,13-14H2,(H,29,31);8-10,14H,4-7H2,1-3H3/b;17-11+/t24-;/m0./s1
InChIKeyGTIZZKBBSSAOQP-ODTWDJOXSA-N
XLogP6.97
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.82
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
CID 10342086
3,4,5-trimethoxy-N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)benzamide
CID 22098181
3,4,5-trimethoxy-N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 15816256
N-(12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl)-6,7-dihydro-1H-indole-2-carboxamide
CID 142975076
4-fluoro-N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
CID 70108759
N-[1-[(2E)-2-methoxyiminoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 14800365
N-[1-(2-methoxyiminoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 54393450
N-[(11R)-6-chloro-9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
CID 101001865
methyl (Z)-4-[3-(1H-indole-2-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]but-2-enoate
CID 67781030
N-[(3S)-2-oxo-5-phenyl-1-(2H-tetrazol-5-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
CID 22848790
N-(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
CID 57339631
3-cyclopentyloxy-4-methoxy-N-[(3S)-2-oxo-1-phenylpiperidin-3-yl]benzamide
CID 10409183

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide?
The IUPAC name of [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide (CID 172959717) is [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide?
The canonical SMILES for [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide is COc1ccc(/C(C)=N/OC(C)=O)cc1OC1CCCC1.O=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1.
What is the InChIKey of [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide?
The InChIKey is GTIZZKBBSSAOQP-ODTWDJOXSA-N. The full InChI is InChI=1S/C26H20N4O2.C16H21NO4/c31-25(21-15-18-9-4-5-12-20(18)27-21)29-24-26(32)30-14-13-17-10-6-11-19(23(17)30)22(28-24)16-7-2-1-3-8-16;1-11(17-21-12(2)18)13-8-9-15(19-3)16(10-13)20-14-6-4-5-7-14/h1-12,15,24,27H,13-14H2,(H,29,31);8-10,14H,4-7H2,1-3H3/b;17-11+/t24-;/m0./s1.
What are the key properties of [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide?
[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide has a molecular weight of 711.82 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] acetate;N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 172959717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).