N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide

C32H32N2O4 — CID 25019440

IUPACN-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
SMILESCOc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC2(CO)CCCc3[nH]c4ccccc4c32)c1
InChIInChI=1S/C32H32N2O4/c1-21(2)38-29-17-15-22(14-16-23-9-4-7-13-28(23)37-3)19-25(29)31(36)34-32(20-35)18-8-12-27-30(32)24-10-5-6-11-26(24)33-27/h4-7,9-11,13,15,17,19,21,33,35H,8,12,18,20H2,1-3H3,(H,34,36)
InChIKeyOQDYXMAQBIJFAX-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.32
Rot. Bonds6

About N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide

N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide (PubChem CID 25019440) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
PubChem CID25019440
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC NameN-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
SMILESCOc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC2(CO)CCCc3[nH]c4ccccc4c32)c1
InChIInChI=1S/C32H32N2O4/c1-21(2)38-29-17-15-22(14-16-23-9-4-7-13-28(23)37-3)19-25(29)31(36)34-32(20-35)18-8-12-27-30(32)24-10-5-6-11-26(24)33-27/h4-7,9-11,13,15,17,19,21,33,35H,8,12,18,20H2,1-3H3,(H,34,36)
InChIKeyOQDYXMAQBIJFAX-UHFFFAOYSA-N
XLogP5.32
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(hydroxymethyl)-8-(trifluoromethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 25018401
methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate
CID 69121697
3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid
CID 87626871
N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 163610666
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-(2,4,5-trimethylphenyl)ethynyl]benzamide
CID 25123125
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 59804463
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 71090469
2-chloro-4-[3-[[8-chloro-3-(hydroxymethyl)-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
CID 59841122
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
N-[1-(hydroxymethyl)cyclobutyl]-2-methoxybenzamide
CID 113344829
4-propan-2-yloxy-1H-indole-2-carboxylic acid
CID 66841602

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide (CID 25019440) is N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide is COc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC2(CO)CCCc3[nH]c4ccccc4c32)c1.
What is the InChIKey of N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
The InChIKey is OQDYXMAQBIJFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-21(2)38-29-17-15-22(14-16-23-9-4-7-13-28(23)37-3)19-25(29)31(36)34-32(20-35)18-8-12-27-30(32)24-10-5-6-11-26(24)33-27/h4-7,9-11,13,15,17,19,21,33,35H,8,12,18,20H2,1-3H3,(H,34,36).
What are the key properties of N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide has a molecular weight of 508.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 25019440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).