CID 89328997

C27H33BN2O4 — CID 89328997

IUPAC—
SMILES[B]C[C@@H](COC)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)ccc21
InChIInChI=1S/C27H33BN2O4/c1-26(2,3)24-12-18-11-20(6-7-21(18)30(24)15-17(14-28)16-34-4)29-25(33)27(9-10-27)19-5-8-22(31)23(32)13-19/h5-8,11-13,17,31-32H,9-10,14-16H2,1-4H3,(H,29,33)/t17-/m1/s1
InChIKeyNHMCUWGVXIBYBR-QGZVFWFLSA-N
MW460.38 g/mol
LogP4.87
Rot. Bonds8

About CID 89328997

CID 89328997 (PubChem CID 89328997) has the molecular formula C27H33BN2O4 and a molecular weight of 460.38 g/mol.

Molecular Properties

Compound NameCID 89328997
PubChem CID89328997
Molecular FormulaC27H33BN2O4
Molecular Weight460.38 g/mol
Exact Mass460.25
IUPAC Name—
SMILES[B]C[C@@H](COC)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)ccc21
InChIInChI=1S/C27H33BN2O4/c1-26(2,3)24-12-18-11-20(6-7-21(18)30(24)15-17(14-28)16-34-4)29-25(33)27(9-10-27)19-5-8-22(31)23(32)13-19/h5-8,11-13,17,31-32H,9-10,14-16H2,1-4H3,(H,29,33)/t17-/m1/s1
InChIKeyNHMCUWGVXIBYBR-QGZVFWFLSA-N
XLogP4.87
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(aminomethyl)-2-methylbutyl]-2-tert-butylindol-5-yl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 163824147
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2-methoxyethyl)indol-5-yl]cyclopropane-1-carboxamide
CID 24763236
N-[2-tert-butyl-1-[(2S)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 59129490
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159884082
N-(1-acetyl-2-tert-butylindol-5-yl)-1-(3,4-diethylphenyl)cyclopropane-1-carboxamide
CID 121258485
N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159895394
N-[2-tert-butyl-1-[2-(hydroxymethyl)-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59636939
N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(3-ethoxy-4-propylphenyl)cyclopropane-1-carboxamide
CID 143988831
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-oxopropanoic acid
CID 59129263
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide
CID 167278364
N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-[4-(dihydroxymethoxy)-3-methoxyphenyl]cyclopropane-1-carboxamide;ethane
CID 143558986
N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129212

Frequently Asked Questions

What is the IUPAC name of CID 89328997?
The IUPAC name of CID 89328997 (CID 89328997) is not available.
What is the SMILES notation for CID 89328997?
The canonical SMILES for CID 89328997 is [B]C[C@@H](COC)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)ccc21.
What is the InChIKey of CID 89328997?
The InChIKey is NHMCUWGVXIBYBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H33BN2O4/c1-26(2,3)24-12-18-11-20(6-7-21(18)30(24)15-17(14-28)16-34-4)29-25(33)27(9-10-27)19-5-8-22(31)23(32)13-19/h5-8,11-13,17,31-32H,9-10,14-16H2,1-4H3,(H,29,33)/t17-/m1/s1.
What are the key properties of CID 89328997?
CID 89328997 has a molecular weight of 460.38 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89328997 is sourced from PubChem (CID 89328997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).