(1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile

C18H15IN4 — CID 166728049

IUPAC(1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1c(C#N)ccc2c1CC[C@H]2Nc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C18H15IN4/c1-10-11(9-20)2-4-14-13(10)5-7-16(14)21-12-3-6-17-15(8-12)18(19)23-22-17/h2-4,6,8,16,21H,5,7H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyHQXKRTLNBZAWQU-MRXNPFEDSA-N
MW414.25 g/mol
LogP4.45
Rot. Bonds2

About (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile

(1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 166728049) has the molecular formula C18H15IN4 and a molecular weight of 414.25 g/mol. Its IUPAC name is (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID166728049
Molecular FormulaC18H15IN4
Molecular Weight414.25 g/mol
Exact Mass414.03
IUPAC Name(1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1c(C#N)ccc2c1CC[C@H]2Nc1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C18H15IN4/c1-10-11(9-20)2-4-14-13(10)5-7-16(14)21-12-3-6-17-15(8-12)18(19)23-22-17/h2-4,6,8,16,21H,5,7H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyHQXKRTLNBZAWQU-MRXNPFEDSA-N
XLogP4.45
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850650
4-[(3-iodo-2H-indazol-5-yl)amino]-3,4-dihydro-2H-chromene-7-carbonitrile
CID 166722476
(3R)-3-[(3-methyl-2H-indazol-5-yl)amino]-2,3-dihydro-1H-indene-5-carbonitrile
CID 166728046
5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
CID 164587020
4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile
CID 146294647
(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 59461618
(8S)-8-[(3-bromo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156850608
5-[[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722421
(5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
CID 164586997
5-[[3-(5-methyl-3-pyridinyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727942
(8R)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156851145
(8S)-4-methyl-8-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 166727871

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile (CID 166728049) is (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile is Cc1c(C#N)ccc2c1CC[C@H]2Nc1ccc2n[nH]c(I)c2c1.
What is the InChIKey of (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is HQXKRTLNBZAWQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15IN4/c1-10-11(9-20)2-4-14-13(10)5-7-16(14)21-12-3-6-17-15(8-12)18(19)23-22-17/h2-4,6,8,16,21H,5,7H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile?
(1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 414.25 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 166728049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).