(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide

C22H25N5O2 — CID 22139083

IUPAC(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide
SMILESCNC(=O)CNc1ccc(/C=C/C(=O)N(C)C(C)c2cc3ccccc3[nH]2)cn1
InChIInChI=1S/C22H25N5O2/c1-15(19-12-17-6-4-5-7-18(17)26-19)27(3)22(29)11-9-16-8-10-20(24-13-16)25-14-21(28)23-2/h4-13,15,26H,14H2,1-3H3,(H,23,28)(H,24,25)/b11-9+
InChIKeyYWRSYZCCKXILIL-PKNBQFBNSA-N
MW391.48 g/mol
LogP2.95
Rot. Bonds7

About (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide

(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide (PubChem CID 22139083) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide
PubChem CID22139083
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide
SMILESCNC(=O)CNc1ccc(/C=C/C(=O)N(C)C(C)c2cc3ccccc3[nH]2)cn1
InChIInChI=1S/C22H25N5O2/c1-15(19-12-17-6-4-5-7-18(17)26-19)27(3)22(29)11-9-16-8-10-20(24-13-16)25-14-21(28)23-2/h4-13,15,26H,14H2,1-3H3,(H,23,28)(H,24,25)/b11-9+
InChIKeyYWRSYZCCKXILIL-PKNBQFBNSA-N
XLogP2.95
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide (CID 22139083) is (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide is CNC(=O)CNc1ccc(/C=C/C(=O)N(C)C(C)c2cc3ccccc3[nH]2)cn1.
What is the InChIKey of (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide?
The InChIKey is YWRSYZCCKXILIL-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15(19-12-17-6-4-5-7-18(17)26-19)27(3)22(29)11-9-16-8-10-20(24-13-16)25-14-21(28)23-2/h4-13,15,26H,14H2,1-3H3,(H,23,28)(H,24,25)/b11-9+.
What are the key properties of (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide?
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide has a molecular weight of 391.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 22139083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).