N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide

C21H19ClN4O3 — CID 110209972

IUPACN-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
SMILESO=C(CC1NC(=O)c2ccccc2NC1=O)NCCn1ccc2c(Cl)cccc21
InChIInChI=1S/C21H19ClN4O3/c22-15-5-3-7-18-13(15)8-10-26(18)11-9-23-19(27)12-17-21(29)24-16-6-2-1-4-14(16)20(28)25-17/h1-8,10,17H,9,11-12H2,(H,23,27)(H,24,29)(H,25,28)
InChIKeyWRAWYPRGMMWOFF-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.55
Rot. Bonds5

About N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide

N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (PubChem CID 110209972) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
PubChem CID110209972
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC NameN-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
SMILESO=C(CC1NC(=O)c2ccccc2NC1=O)NCCn1ccc2c(Cl)cccc21
InChIInChI=1S/C21H19ClN4O3/c22-15-5-3-7-18-13(15)8-10-26(18)11-9-23-19(27)12-17-21(29)24-16-6-2-1-4-14(16)20(28)25-17/h1-8,10,17H,9,11-12H2,(H,23,27)(H,24,29)(H,25,28)
InChIKeyWRAWYPRGMMWOFF-UHFFFAOYSA-N
XLogP2.55
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The IUPAC name of N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (CID 110209972) is N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The canonical SMILES for N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is O=C(CC1NC(=O)c2ccccc2NC1=O)NCCn1ccc2c(Cl)cccc21.
What is the InChIKey of N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
The InChIKey is WRAWYPRGMMWOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c22-15-5-3-7-18-13(15)8-10-26(18)11-9-23-19(27)12-17-21(29)24-16-6-2-1-4-14(16)20(28)25-17/h1-8,10,17H,9,11-12H2,(H,23,27)(H,24,29)(H,25,28).
What are the key properties of N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?
N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide has a molecular weight of 410.86 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is sourced from PubChem (CID 110209972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).