[3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid

C27H27BN6O4 — CID 145205198

IUPAC[3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1[nH]c2c(C(N)=O)cccc2c1-c1nc(NCc2cccc(B(O)O)c2)c2cccc(OCCN)c2n1
InChIInChI=1S/C27H27BN6O4/c1-15-22(18-7-3-8-19(25(30)35)23(18)32-15)27-33-24-20(9-4-10-21(24)38-12-11-29)26(34-27)31-14-16-5-2-6-17(13-16)28(36)37/h2-10,13,32,36-37H,11-12,14,29H2,1H3,(H2,30,35)(H,31,33,34)
InChIKeyVAMDDUPYYLIVPT-UHFFFAOYSA-N
MW510.36 g/mol
LogP1.81
Rot. Bonds9

About [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205198) has the molecular formula C27H27BN6O4 and a molecular weight of 510.36 g/mol. Its IUPAC name is [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205198
Molecular FormulaC27H27BN6O4
Molecular Weight510.36 g/mol
Exact Mass510.22
IUPAC Name[3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
SMILESCc1[nH]c2c(C(N)=O)cccc2c1-c1nc(NCc2cccc(B(O)O)c2)c2cccc(OCCN)c2n1
InChIInChI=1S/C27H27BN6O4/c1-15-22(18-7-3-8-19(25(30)35)23(18)32-15)27-33-24-20(9-4-10-21(24)38-12-11-29)26(34-27)31-14-16-5-2-6-17(13-16)28(36)37/h2-10,13,32,36-37H,11-12,14,29H2,1H3,(H2,30,35)(H,31,33,34)
InChIKeyVAMDDUPYYLIVPT-UHFFFAOYSA-N
XLogP1.81
TPSA172.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.36
LogP ≤ 51.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[[8-(2-aminoethoxy)-2-(4-carbamoyl-2-methyl-2,3-dihydroindol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205955
[3-[[[8-(2-aminoethoxy)-2-(4-carbamoylbenzotriazol-1-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205528
[3-[[[2-(7-carbamoyl-2-methyl-1H-indol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205322
[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205492
[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-5-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205342
3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239739
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205774
[3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205685
[3-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205083
[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205409

Frequently Asked Questions

What is the IUPAC name of [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205198) is [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid is Cc1[nH]c2c(C(N)=O)cccc2c1-c1nc(NCc2cccc(B(O)O)c2)c2cccc(OCCN)c2n1.
What is the InChIKey of [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is VAMDDUPYYLIVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BN6O4/c1-15-22(18-7-3-8-19(25(30)35)23(18)32-15)27-33-24-20(9-4-10-21(24)38-12-11-29)26(34-27)31-14-16-5-2-6-17(13-16)28(36)37/h2-10,13,32,36-37H,11-12,14,29H2,1H3,(H2,30,35)(H,31,33,34).
What are the key properties of [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 510.36 g/mol, XLogP of 1.81, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).